GENERAL INFO
Title:
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-M-trs_M06-2X_6-31plGd_chloroformSMD_o
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275796
Program:
Gaussian 16 ES64L-G16RevC.02
Author:
Serapian, Stefano A.
Formula:
C67H73Cl3N8
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4414.44210165
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5491
-0.5090
-0.5431
2.6555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-380.4639
-483.2853
-484.7038
23.2467
19.2808
4.3382
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4414.44210165
Eh
Zero-point correction
1.286240
Eh
Thermal correction to Energy
1.355561
Eh
Thermal correction to Enthalpy
1.356505
Eh
Thermal correction to Gibbs Free Energy
1.176043
Eh
Sum of electronic and zero-point Energies
-4413.155862
Eh
Sum of electronic and thermal Energies
-4413.086541
Eh
Sum of electronic and thermal Enthalpies
-4413.085597
Eh
Sum of electronic and thermal Free Energies
-4413.266059
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5920
13.6345
16.7905
20.2952
24.8853
26.7993
27.8551
32.9405
34.9172
36.0765
41.3385
43.9632
45.4600
49.2160
50.0907
53.6025
54.8314
56.7631
61.1002
61.8617
67.6492
71.6292
76.7080
77.3046
79.3302
81.1435
81.8641
87.7202
89.2428
94.4249
98.5720
100.8721
103.2467
107.9417
109.8304
110.7047
126.6999
133.5546
133.6645
147.8449
159.9932
161.3336
202.0148
203.5202
204.4632
210.0279
211.2130
216.7443
217.2026
229.3240
230.1218
233.5860
234.9487
236.4273
256.6195
266.0922
266.5782
268.0814
269.5201
270.8504
271.1832
272.4977
288.6212
290.0432
290.5083
298.5267
309.2002
310.2042
320.5502
323.7993
325.4611
329.9922
349.0247
350.6209
357.4971
368.6502
374.1002
374.3556
379.0894
380.6105
381.3423
382.2361
395.6006
396.4010
411.5900
418.5079
419.5528
443.4009
444.3071
444.5121
447.9723
453.6418
457.2761
457.5433
466.5124
466.6368
479.7234
486.4970
487.6294
497.1015
505.7304
506.0069
518.2654
520.6148
521.0338
547.0856
558.5832
559.0405
562.4957
572.6658
572.8541
601.4266
601.9817
602.3208
615.6819
622.7059
644.1198
644.4675
653.5224
653.8028
660.2348
665.3278
665.5979
676.4354
679.7971
680.4073
685.0285
702.6990
703.8058
704.4252
711.8647
714.2582
714.8168
717.4513
719.9359
720.1187
771.8137
773.7614
781.7796
786.7800
787.0004
801.4891
810.1441
810.5691
812.9465
817.0330
819.2989
820.1720
824.2507
825.1599
828.2363
830.0168
830.2805
851.7076
852.5478
852.7493
883.8762
886.9020
887.4454
888.1571
896.3212
913.5085
914.2136
914.6424
915.4737
915.6142
919.1656
929.4384
929.9625
940.8346
941.5540
943.0034
948.9313
950.8259
951.0947
952.1246
953.5319
958.6552
960.5358
970.7677
973.6010
974.9033
977.8198
979.1578
983.1774
1000.1785
1001.0671
1007.3600
1008.0057
1008.5879
1010.6668
1011.2412
1012.7380
1013.8514
1014.3342
1015.0211
1015.8834
1016.2403
1016.6588
1016.9197
1017.0751
1017.9632
1018.5390
1019.1026
1019.4723
1020.4063
1021.0138
1023.9709
1024.2371
1025.2210
1027.6078
1033.4065
1040.1908
1040.5760
1042.0384
1046.5794
1047.0845
1048.0094
1072.7522
1073.0975
1073.2198
1080.4238
1080.7431
1081.1642
1112.4034
1114.4920
1119.0595
1121.4387
1121.8434
1127.1029
1136.5793
1138.2222
1138.4905
1154.0706
1154.9794
1168.1364
1169.0089
1169.9805
1170.2934
1170.3639
1180.0254
1180.1281
1180.2092
1182.6028
1183.3197
1184.6191
1187.1281
1187.6530
1188.1562
1190.1698
1191.4114
1192.0988
1195.4918
1198.2607
1199.7364
1201.1587
1202.8784
1204.1680
1272.6210
1273.6404
1274.5826
1276.6290
1276.8345
1278.3315
1279.6725
1279.7740
1279.9780
1285.8235
1286.5941
1286.6722
1287.5190
1297.3910
1298.9194
1299.2014
1304.0727
1304.4120
1311.0302
1312.4867
1327.6602
1332.6682
1333.6856
1334.7990
1336.5533
1337.3933
1341.1106
1341.4705
1341.6859
1347.0039
1347.3851
1348.0641
1354.7968
1356.1489
1356.2875
1356.6304
1357.2894
1357.7739
1358.4781
1359.1663
1359.3802
1382.4037
1382.8729
1384.8966
1386.0700
1386.1304
1386.4769
1397.6947
1397.9261
1398.6953
1399.8539
1399.8812
1400.2477
1402.4834
1403.7644
1405.0517
1413.0246
1413.9584
1414.3452
1415.4861
1418.7811
1420.9400
1430.1831
1431.1761
1432.7355
1447.4705
1448.4837
1453.0028
1485.4231
1486.2658
1488.6549
1489.8354
1490.3128
1491.0186
1491.3181
1493.4432
1493.7075
1495.1033
1495.7638
1496.0807
1496.3289
1497.2507
1497.5891
1503.9024
1504.7509
1504.9297
1505.9085
1507.3608
1507.6120
1509.2270
1510.3594
1511.3253
1535.7534
1535.9548
1535.9824
1542.3130
1542.6132
1543.8431
1667.1203
1667.6040
1667.9527
1670.3116
1670.8000
1671.0235
1686.5166
1686.9674
1687.0991
1687.2100
1687.2167
1688.2745
1772.9051
1773.0061
1773.4350
1773.8467
1774.2262
1774.5191
2972.8022
2973.4167
2975.2865
2988.0100
2988.5856
2989.9439
3015.2692
3018.2033
3020.5591
3041.2208
3042.4117
3042.7389
3045.8208
3046.5206
3049.9744
3056.7272
3059.1127
3064.2253
3067.1710
3067.2470
3067.4657
3068.0852
3068.1477
3068.4952
3070.2724
3071.9579
3072.5817
3074.3191
3074.5312
3075.1343
3107.1267
3107.3656
3107.7425
3107.7966
3108.1744
3108.9125
3109.8237
3110.4202
3110.5857
3115.4924
3116.6458
3116.7668
3119.9345
3120.5516
3120.6585
3138.7271
3140.5707
3140.9480
3192.8515
3193.6131
3194.4875
3204.9187
3204.9910
3206.0645
3210.2775
3210.4803
3210.5022
3210.9691
3211.3330
3211.8665
3211.9372
3212.0705
3215.1132
3227.3996
3228.2396
3228.6039
3229.3376
3234.5444
3235.2482
3235.7726
3242.5706
3243.1509
3243.5306
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5491
-0.5090
-0.5431
2.6555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-380.4639
-483.2853
-484.7038
23.2467
19.2808
4.3382
Report data
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