GENERAL INFO
Title:
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_M06-2X_6-31plGd_chloroformSMD_o
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275792
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:
-4414.43794515
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1904
0.0680
-0.0468
0.2075
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-417.2952
-483.4800
-480.1584
13.5918
16.1417
2.3960
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4414.43794515
Eh
Zero-point correction
1.288004
Eh
Thermal correction to Energy
1.356743
Eh
Thermal correction to Enthalpy
1.357687
Eh
Thermal correction to Gibbs Free Energy
1.180533
Eh
Sum of electronic and zero-point Energies
-4413.149941
Eh
Sum of electronic and thermal Energies
-4413.081202
Eh
Sum of electronic and thermal Enthalpies
-4413.080258
Eh
Sum of electronic and thermal Free Energies
-4413.257412
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1460
16.3419
18.6616
22.3039
24.3995
26.9038
30.6290
31.3760
36.0356
42.5976
43.9828
45.2418
47.5466
48.7097
52.1613
54.8569
57.5706
65.9519
68.0692
69.2893
71.7503
78.0868
79.6577
82.0193
89.7753
91.2781
95.5862
97.0826
99.1523
105.8000
107.5760
109.3643
112.7201
116.1065
118.8634
126.7258
127.8222
148.4888
149.8654
161.0905
173.6555
176.2331
202.6784
203.8799
207.4096
208.5973
210.1436
223.6143
223.9883
232.6650
234.9009
235.2331
236.5252
239.6910
255.4519
259.0063
261.1605
265.3133
268.4300
269.1855
276.7118
278.0460
280.7497
286.3488
289.4059
300.9205
304.4911
307.8409
311.7100
316.2922
316.8899
320.0984
321.8068
322.7555
352.4375
379.1174
380.0960
385.9159
386.2085
387.9275
394.3513
396.2375
414.5435
417.7856
420.4079
441.4923
442.6211
444.2111
448.2663
451.8388
453.5697
457.1738
462.8286
463.0547
472.6186
474.7046
481.5331
485.0020
485.8656
489.4248
496.9758
497.7083
506.9096
510.1450
511.4239
556.0049
556.8530
558.8580
559.7264
572.3077
572.7842
599.6353
602.2996
602.7995
606.4386
621.4499
642.1920
643.0876
649.2150
649.7729
659.9520
660.7125
661.4511
674.6563
675.3033
676.1415
679.3247
702.3685
703.8831
704.3235
711.7184
714.0069
715.2134
716.1220
720.6829
721.4659
771.7271
772.6117
775.9725
779.5157
780.2178
792.6284
802.7535
803.1841
808.7804
810.7161
811.8823
820.2235
822.0667
823.0499
826.6936
827.5891
828.5033
856.0185
857.2081
857.4660
890.2025
892.5016
893.3134
897.5508
914.6530
915.3219
916.7347
916.9167
917.3495
918.1594
928.9954
930.1816
933.3702
934.8257
938.0236
944.6059
951.1689
952.2828
954.0792
955.2876
960.6593
960.9213
969.4492
974.3589
975.6632
977.0247
996.2984
998.6316
1001.5432
1002.0368
1003.1613
1005.2649
1006.7617
1007.2510
1012.4030
1012.7068
1013.4072
1014.0637
1014.2628
1015.1932
1016.2415
1016.4597
1016.6921
1017.1266
1017.7419
1018.0983
1019.2977
1020.0413
1021.2636
1022.0878
1023.9424
1024.2919
1025.3301
1026.4351
1027.5754
1043.1673
1043.5147
1043.7125
1047.7537
1048.7160
1050.0652
1051.2557
1073.8944
1073.9703
1074.2494
1081.1001
1081.3338
1082.1638
1113.5013
1113.9361
1117.9622
1124.5215
1125.8385
1131.1171
1144.3753
1145.2627
1145.9562
1162.5458
1163.6611
1169.5966
1170.0758
1172.1590
1172.6671
1173.0803
1182.8168
1183.3372
1183.4948
1183.8831
1184.5009
1184.5624
1187.1720
1189.2755
1189.6310
1191.7730
1193.6175
1194.2561
1194.4881
1200.2740
1200.7393
1201.1458
1203.2139
1204.5310
1273.2809
1273.5088
1274.5381
1275.0535
1276.1984
1276.9986
1281.5663
1281.9795
1283.5400
1298.7904
1299.6080
1301.6777
1302.8561
1303.7336
1303.9816
1307.4126
1311.2051
1313.6488
1314.2763
1322.6816
1328.7601
1329.8380
1335.4197
1336.2926
1336.6662
1338.9072
1347.0727
1348.7695
1348.8785
1352.2863
1352.7639
1353.6483
1355.5731
1356.8208
1357.1067
1358.1956
1358.8846
1359.3019
1360.5718
1361.3986
1362.0219
1386.5335
1386.7740
1386.8835
1394.3347
1394.7214
1395.8504
1401.0161
1401.6751
1401.7980
1402.1373
1403.8594
1405.3167
1406.4861
1407.9676
1408.1125
1414.6857
1415.3704
1422.7068
1423.9894
1424.6787
1428.9529
1436.8461
1438.3411
1446.1931
1454.9996
1457.5798
1461.6559
1486.1532
1486.9131
1486.9774
1489.3122
1490.3574
1491.2754
1491.5981
1491.9966
1492.9718
1493.5815
1494.9976
1495.8801
1496.0640
1496.3695
1498.4842
1503.3648
1503.4255
1504.2088
1505.5732
1507.1599
1509.6185
1509.7389
1509.8233
1510.1789
1532.5292
1533.2002
1536.4606
1543.0336
1543.6071
1543.8867
1667.2379
1667.3522
1667.7156
1670.5780
1670.7296
1671.3474
1685.1823
1685.6183
1685.6773
1686.2366
1686.3699
1686.5123
1761.5288
1762.0521
1763.0687
1772.5085
1773.2626
1773.7252
2970.9530
2975.5949
2976.1799
2985.8896
2986.5048
2986.8951
3013.7819
3014.7215
3015.5152
3045.6715
3050.6311
3051.0232
3052.1153
3054.4395
3055.5883
3062.9161
3063.0446
3063.7892
3064.2633
3064.4292
3064.6155
3066.8595
3067.0414
3067.5706
3067.9175
3067.9292
3069.1646
3098.6019
3101.2686
3104.1298
3104.5248
3104.7938
3104.8202
3104.8669
3106.4819
3107.4566
3107.9087
3107.9558
3110.9972
3111.0152
3111.1236
3114.5527
3116.6070
3116.9514
3117.4265
3130.5192
3132.6316
3134.5334
3168.6151
3200.7381
3201.6363
3202.4217
3203.0580
3203.6713
3204.1869
3209.4687
3210.2590
3210.5753
3211.4452
3212.3317
3213.6136
3214.9511
3215.9525
3216.7498
3227.3434
3227.5660
3227.5916
3234.8070
3235.0446
3236.6465
3240.2761
3240.4109
3241.7277
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1904
0.0680
-0.0468
0.2075
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-417.2952
-483.4800
-480.1584
13.5918
16.1417
2.3960
Report data
This HTML file