GENERAL INFO
Title:
/Chloroform/mPW1PW91_6-31+G(d,p) intermediate_B
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216442
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Soysal, Esra Nur
Formula:
C22H27N2O4
Calculation type:
Geometry optimization Minimum
Method(s):
RmPW1PW91
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.57152917
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7517
-0.8558
0.2995
1.1777
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.2845
-148.9212
-130.9757
1.2336
6.9359
1.6989
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.57152917
Eh
Zero-point correction
0.468167
Eh
Thermal correction to Energy
0.493969
Eh
Thermal correction to Enthalpy
0.494914
Eh
Thermal correction to Gibbs Free Energy
0.411634
Eh
Sum of electronic and zero-point Energies
-1264.103362
Eh
Sum of electronic and thermal Energies
-1264.077560
Eh
Sum of electronic and thermal Enthalpies
-1264.076616
Eh
Sum of electronic and thermal Free Energies
-1264.159895
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2544
30.4901
35.4966
50.7524
56.0958
74.1379
79.7201
80.4639
98.2878
105.4950
134.2622
159.1456
163.2887
180.4624
185.0316
198.5123
205.7860
250.6448
255.8577
263.4188
269.4819
271.9905
301.7367
306.8420
313.0123
338.3702
368.9850
380.2449
400.6445
406.6151
424.6006
435.9560
449.8936
456.3996
466.6995
502.0850
515.9515
521.1069
553.7923
567.2530
585.5059
598.8101
610.0368
632.0167
658.0876
684.5220
707.5709
724.0063
730.1877
758.6703
785.5953
801.1188
819.5609
824.8200
842.3857
850.0371
856.5946
864.1804
873.7787
885.5965
904.6879
905.8579
927.5437
939.2987
955.2617
967.9663
981.7130
994.6751
1001.7670
1047.2372
1053.6730
1065.5123
1067.3210
1081.5454
1103.3820
1110.3207
1145.4862
1160.3573
1175.3259
1177.8393
1179.3503
1182.4553
1196.8752
1201.7027
1209.3608
1212.0431
1217.3256
1224.8792
1235.8629
1244.4371
1252.4192
1258.4432
1284.3577
1288.7561
1301.9231
1304.3189
1308.8345
1320.9990
1329.7876
1342.6265
1345.3641
1359.5954
1364.7987
1374.3943
1378.1469
1404.9260
1414.1107
1427.2843
1446.7067
1448.2977
1453.3671
1458.6023
1462.1930
1473.2692
1477.0667
1481.4757
1487.0877
1488.5354
1491.6910
1495.2799
1499.5409
1502.4230
1504.1539
1508.0399
1526.2371
1527.9462
1571.4292
1619.7978
1625.5218
1667.8634
1697.5401
1744.3434
3025.0132
3038.3109
3052.4480
3058.8625
3063.6629
3077.7814
3082.3150
3095.9348
3098.9736
3106.2849
3107.0660
3122.1819
3139.6672
3144.0642
3148.3546
3162.9868
3184.3154
3192.0846
3192.5457
3201.8732
3205.1468
3227.8914
3243.5894
3247.8720
3263.2333
3566.2176
3892.9997
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7517
-0.8558
0.2995
1.1777
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.2845
-148.9212
-130.9757
1.2336
6.9359
1.6989
Report data
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