GENERAL INFO
Title:
I4
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194411
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Garcia Melchor, Max
Formula:
C38H45B2CoN6
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1998.73233367
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7387
5.7950
-3.6001
6.8621
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.1505
-249.6127
-295.1971
0.5295
-4.2238
0.7691
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1998.73233367
Eh
Zero-point correction
0.762197
Eh
Thermal correction to Energy
0.808062
Eh
Thermal correction to Enthalpy
0.809006
Eh
Thermal correction to Gibbs Free Energy
0.683749
Eh
Sum of electronic and zero-point Energies
-1997.970137
Eh
Sum of electronic and thermal Energies
-1997.924272
Eh
Sum of electronic and thermal Enthalpies
-1997.923327
Eh
Sum of electronic and thermal Free Energies
-1998.048585
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.7974
19.5500
27.3512
34.9443
40.4072
44.4446
49.5757
59.0455
63.6376
72.1886
75.3794
81.6529
84.5765
86.7656
94.8524
101.5555
109.6051
123.9655
126.8478
132.0194
141.4418
150.9230
153.1257
159.4042
161.8524
172.4618
183.4734
190.0046
195.3991
196.5260
200.5728
206.5712
210.8449
215.4553
219.8636
226.8909
230.7690
235.2857
244.4263
250.3497
256.9597
262.5530
283.6775
284.6853
287.6063
297.2426
304.4783
314.2505
317.8773
327.0199
345.8858
376.4096
377.8355
387.3593
392.2778
402.9993
411.6038
431.4455
443.9054
455.8867
470.2451
492.0215
512.2312
516.5701
533.1876
537.2274
544.0328
547.2066
560.9113
565.2224
574.3878
577.8442
583.5178
584.7473
590.8122
591.7649
597.7074
611.2227
614.7683
618.6033
621.4114
625.7598
628.7678
657.3714
661.9549
699.8779
705.5929
717.5860
721.9252
741.5225
747.5980
748.6699
751.2240
761.1738
762.2587
764.3442
766.8492
773.1639
777.8014
782.4645
784.1454
786.8046
794.6705
816.5413
838.7445
840.9135
846.3873
855.1356
855.9984
866.6145
874.7411
880.4778
892.9382
907.7075
918.3316
939.9129
945.2886
949.5787
949.6880
964.0481
968.6911
970.0731
982.1432
994.0891
995.0704
997.0640
1002.0472
1013.0011
1030.3152
1045.5541
1046.0581
1048.8328
1051.2996
1053.1100
1056.8719
1068.9154
1073.1036
1075.0541
1075.1187
1076.0084
1078.5541
1080.5521
1081.2973
1085.0797
1090.5775
1094.2578
1121.9387
1136.3312
1137.3445
1151.5181
1154.9448
1158.4266
1185.8318
1190.2911
1193.3216
1194.0223
1205.9096
1224.8155
1235.9763
1241.5734
1242.7941
1256.3907
1267.4291
1283.9942
1289.8731
1294.6472
1315.9001
1335.2159
1338.7147
1342.4670
1344.0383
1348.0732
1353.3430
1353.9225
1356.9271
1363.2766
1378.1232
1389.0725
1408.5292
1409.5642
1421.9162
1426.1148
1429.7033
1434.1346
1436.5501
1439.2502
1443.0309
1450.0341
1451.1182
1457.6859
1469.6062
1471.7769
1496.8046
1500.3703
1501.1851
1502.4359
1504.4098
1506.2535
1506.4699
1511.0434
1512.0434
1513.4379
1518.2501
1527.0927
1527.4615
1531.8484
1538.5949
1540.8423
1552.0487
1555.7245
1567.5534
1572.7190
1630.2116
1652.9235
1658.8845
1670.7910
1673.1505
1675.8043
1677.3154
1689.4004
1691.1582
1693.2799
1693.7576
1696.4593
1700.1511
1701.8967
1927.6889
2434.7030
2508.6677
2579.0669
2652.5228
2667.4752
3055.9058
3057.1898
3064.3234
3064.5481
3066.1616
3078.0370
3129.2926
3134.2303
3137.2829
3139.0644
3139.4087
3153.2878
3155.9450
3159.1345
3160.1580
3163.8503
3167.4339
3179.2808
3199.5448
3203.7319
3207.9498
3211.3768
3223.6811
3224.2246
3224.6026
3234.6814
3237.8027
3245.9865
3247.6707
3248.4270
3253.0669
3269.8774
3283.3995
3392.6588
3537.6703
3606.4133
3636.2637
3745.1539
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7387
5.7950
-3.6001
6.8621
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.1505
-249.6126
-295.1971
0.5295
-4.2238
0.7691
Report data
This HTML file