GENERAL INFO
Title:
/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_M06-2X_6-31plGd_chloroformSMD_opt_freque
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275797
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:
-4414.45620484
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9463
-0.3580
-0.4939
2.0397
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.5877
-505.0128
-503.8784
25.5385
29.4294
5.8327
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4414.45620484
Eh
Zero-point correction
1.286673
Eh
Thermal correction to Energy
1.355890
Eh
Thermal correction to Enthalpy
1.356834
Eh
Thermal correction to Gibbs Free Energy
1.175084
Eh
Sum of electronic and zero-point Energies
-4413.169532
Eh
Sum of electronic and thermal Energies
-4413.100315
Eh
Sum of electronic and thermal Enthalpies
-4413.099371
Eh
Sum of electronic and thermal Free Energies
-4413.281121
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.1740
10.4249
13.9326
18.5237
22.0662
23.7059
24.5454
32.6279
35.0647
36.3844
40.0491
41.6153
42.2038
43.4533
45.6983
57.7147
58.2823
59.9194
62.4225
64.1028
65.3560
67.2217
70.9440
73.0656
75.6953
77.0305
83.8072
84.4443
86.6631
92.7724
93.7380
95.6155
102.2725
115.3309
117.1205
121.8557
127.5908
132.8124
133.8809
136.8829
156.3910
157.9248
182.1432
195.8704
196.0825
210.0694
210.4636
226.1786
226.9110
227.1359
240.5316
244.2310
245.2698
248.2195
268.3753
269.5972
273.4947
274.3878
275.1772
279.1089
283.5208
287.1841
295.5918
296.6843
297.5260
305.2340
311.9943
313.2119
320.9164
323.1605
337.4533
338.1579
342.6398
343.6302
369.0459
374.6556
376.7448
381.8840
382.8796
384.7238
385.2012
385.5711
387.5074
387.8664
421.1132
423.5179
424.0637
424.9767
425.5215
426.6981
450.4327
453.8619
460.8716
461.1657
464.4436
464.8173
486.4314
488.7871
490.9512
496.2643
502.7848
503.9758
504.3196
509.3821
509.6630
552.3333
565.1169
565.4050
569.8853
579.4445
579.7687
607.5166
608.0156
608.4266
626.0936
627.0014
654.1654
654.4541
656.7984
657.1803
659.1412
663.8919
664.1764
673.8319
678.9994
683.8268
684.0384
699.9102
700.6930
701.4046
712.6152
715.6051
716.4192
717.1052
719.3084
720.4878
772.0253
774.0143
783.3775
789.0944
789.4534
800.3744
810.7990
811.2902
814.8742
820.7046
821.1526
826.9865
827.9560
830.4863
831.1514
834.2861
834.9390
854.8651
856.2940
856.9210
884.9934
888.1025
890.9460
891.7859
896.4150
911.0018
911.7050
914.1632
915.1072
915.1926
916.5471
932.8053
934.5688
936.0968
938.7980
945.2873
948.5727
953.7284
954.4003
954.6704
955.5132
963.0996
963.7115
965.9369
969.2486
970.1069
971.0271
972.9824
973.6438
995.1261
995.3962
997.0092
997.4286
1007.2518
1011.1671
1012.4040
1013.9282
1015.9828
1016.3472
1016.5825
1017.0075
1017.3864
1017.7052
1018.3624
1018.7935
1019.5165
1021.1004
1023.4104
1024.0147
1024.2248
1024.8894
1025.0666
1025.7175
1027.1143
1030.3075
1033.4736
1038.5465
1039.4721
1040.8188
1047.1265
1048.6752
1048.8330
1070.6678
1072.2074
1072.5999
1079.4326
1079.8950
1080.3566
1114.4214
1115.1825
1116.3153
1117.3995
1119.7429
1121.1414
1131.0361
1132.7258
1135.4815
1152.8113
1154.3953
1162.2408
1162.9236
1172.0842
1172.4376
1172.9676
1177.3598
1177.4335
1177.7605
1183.6127
1184.1123
1184.5456
1184.7884
1185.0385
1185.7273
1194.3340
1195.8315
1197.8465
1199.6485
1202.8122
1203.7243
1205.1124
1206.5835
1207.9305
1273.9028
1274.5413
1275.9175
1276.3984
1276.7877
1278.5853
1280.5651
1281.5865
1281.8596
1296.7098
1297.6547
1298.1164
1302.3631
1305.6909
1305.9446
1306.0146
1306.5118
1308.3273
1309.0223
1318.5009
1330.1182
1330.8156
1332.2787
1334.7482
1336.2320
1337.0487
1337.2910
1337.6074
1339.3969
1342.2733
1344.6248
1345.3024
1354.8188
1355.1094
1356.1233
1356.7483
1357.2250
1358.0119
1359.8314
1360.4905
1361.2078
1378.5773
1380.5416
1381.1254
1385.8352
1387.0152
1388.0330
1394.5922
1396.0287
1396.9606
1398.1044
1399.1139
1399.9016
1400.8714
1401.2313
1401.7503
1415.8748
1416.1622
1416.4608
1417.0954
1419.9207
1424.1064
1426.6757
1429.4154
1433.7400
1441.3176
1442.1398
1446.7186
1487.5809
1487.6569
1488.8664
1490.5996
1490.9325
1491.3620
1491.9587
1492.1803
1492.7604
1493.5616
1493.7351
1494.1143
1494.5731
1495.0340
1495.4344
1505.7650
1506.5753
1507.3317
1508.1935
1508.3917
1508.6276
1509.4903
1509.7374
1509.9177
1542.3995
1542.4408
1542.8462
1543.4514
1543.6840
1544.7832
1669.5422
1670.4555
1670.6222
1670.8997
1671.1601
1671.6158
1687.9530
1688.2724
1688.7929
1689.2566
1689.5416
1690.6238
1772.1093
1772.3785
1772.8590
1774.7886
1775.2752
1775.4990
2981.5180
2983.7913
2984.5676
2987.9572
2990.4158
2991.7785
3004.5783
3005.4445
3007.6702
3011.6215
3012.4941
3014.7255
3054.9478
3055.0689
3055.3701
3058.8736
3064.2943
3065.2762
3069.6166
3069.6863
3070.0060
3070.9395
3071.1550
3071.6498
3076.5822
3076.6474
3076.8647
3077.4216
3078.3877
3078.4375
3107.4642
3107.9001
3107.9280
3113.0961
3113.1737
3113.5042
3121.0750
3121.3016
3121.3318
3122.5535
3123.3562
3123.8843
3124.1295
3124.3542
3124.7826
3129.9145
3132.7210
3133.4483
3135.5073
3186.4353
3187.1802
3190.9228
3192.3949
3195.2990
3198.2202
3206.2418
3207.6956
3207.8888
3207.9689
3208.2523
3209.6348
3227.2061
3227.7242
3227.8885
3228.1674
3228.2651
3229.2652
3241.0020
3241.3374
3241.6663
3242.1447
3242.4999
3243.5909
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9463
-0.3580
-0.4939
2.0397
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.5877
-505.0127
-503.8784
25.5385
29.4293
5.8327
Report data
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