GENERAL INFO
Title:
OCH3_C2-C5_35_TS1_MN15_def2-SVP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251359
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ahmed, Yusef
Formula:
C12H19Cl2NO2Pd
Calculation type:
Geometry optimization TS
Method(s):
RMN15
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1719.97803730
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1012
4.0712
-0.8964
5.1957
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.5877
-131.8719
-142.3803
5.9602
-11.5020
4.2000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1719.97803730
Eh
Zero-point correction
0.294548
Eh
Thermal correction to Energy
0.317549
Eh
Thermal correction to Enthalpy
0.318493
Eh
Thermal correction to Gibbs Free Energy
0.237107
Eh
Sum of electronic and zero-point Energies
-1719.683489
Eh
Sum of electronic and thermal Energies
-1719.660489
Eh
Sum of electronic and thermal Enthalpies
-1719.659544
Eh
Sum of electronic and thermal Free Energies
-1719.740930
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-477.0474
3.4173
25.9338
28.3714
31.6808
46.0525
60.6185
83.6082
102.3648
108.1909
121.0969
132.7831
154.8330
166.6443
177.0610
188.3760
198.0500
205.3644
213.1005
238.5464
249.7273
256.6656
264.8486
282.9476
297.0195
310.7338
335.7256
359.7412
388.9214
426.1125
427.4328
437.3693
447.9092
497.7380
506.5354
635.6850
664.8337
720.1712
785.8338
808.5122
827.4523
849.1464
891.6213
931.1982
935.1267
967.8608
980.2035
997.1258
1013.3242
1024.8513
1025.5085
1051.0438
1057.9729
1088.0202
1117.6203
1137.0199
1163.2561
1168.0411
1176.5225
1185.0084
1191.7360
1214.6053
1220.2188
1239.4669
1252.7020
1274.8665
1311.2809
1330.3726
1369.9795
1370.7673
1378.6748
1399.0413
1419.4973
1420.2431
1429.8151
1435.0671
1443.8233
1448.5330
1451.0841
1457.9959
1464.9643
1473.6265
1499.1650
1596.2885
1727.3127
2465.0298
2980.9121
3009.6932
3072.5938
3076.7370
3100.0149
3105.6905
3143.0065
3159.5585
3173.0503
3180.3901
3190.8363
3193.2731
3197.0866
3209.0905
3210.2689
3221.3436
3227.6349
3266.2721
3309.5290
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1013
4.0712
-0.8964
5.1958
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.5877
-131.8719
-142.3803
5.9602
-11.5020
4.2000
Report data
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