GENERAL INFO
Title:
tri-allate_CONF3_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/256608
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C10H16Cl3NOS
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
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:
-2299.74451946
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4357
-1.5445
1.0117
3.9004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5486
-127.0683
-125.9138
-1.6508
6.1507
1.1529
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2299.74451946
Eh
Zero-point correction
0.249928
Eh
Thermal correction to Energy
0.269655
Eh
Thermal correction to Enthalpy
0.270600
Eh
Thermal correction to Gibbs Free Energy
0.198268
Eh
Sum of electronic and zero-point Energies
-2299.494591
Eh
Sum of electronic and thermal Energies
-2299.474864
Eh
Sum of electronic and thermal Enthalpies
-2299.473920
Eh
Sum of electronic and thermal Free Energies
-2299.546251
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5347
19.2686
27.5802
40.1884
72.0560
80.4791
90.6849
116.1268
138.2432
157.9042
196.7725
206.0182
229.7357
231.7559
241.8724
244.0952
251.7917
276.1279
299.5243
337.4808
347.0841
347.9062
385.6961
401.4446
421.8646
455.7715
510.3917
513.7213
515.9603
543.6482
598.4572
626.3108
667.8148
704.1557
747.3582
822.2212
879.0595
882.7952
915.5977
935.9611
936.4590
946.1837
954.5224
962.0812
1054.4965
1100.3234
1137.8137
1142.2002
1158.1079
1176.9440
1191.8621
1227.7741
1232.5397
1265.6305
1306.3938
1333.6139
1356.7121
1402.6852
1408.0368
1414.7766
1419.9396
1424.9264
1460.3454
1469.3006
1481.8815
1486.9026
1493.6339
1498.5938
1504.2123
1505.1067
1509.9224
1522.1196
1638.0411
1723.4276
3028.5153
3031.5520
3032.3975
3035.6585
3068.2482
3071.1731
3077.9303
3091.3345
3093.1134
3096.3243
3104.5628
3105.6838
3110.4508
3130.7976
3135.8303
3148.3722
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4357
-1.5445
1.0117
3.9004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5486
-127.0683
-125.9138
-1.6508
6.1507
1.1529
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2299.74451946
Eh
Energy
Value
Units
HF
-2299.7445195
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4357
-1.5445
1.0117
3.9004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5486
-127.0683
-125.9138
-1.6508
6.1507
1.1529
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2299.74451946
Eh
Energy
Value
Units
HF
-2299.7445195
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4357
-1.5445
1.0117
3.9004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5486
-127.0683
-125.9138
-1.6508
6.1507
1.1529
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2299.80094375
Eh
Energy
Value
Units
HF
-2299.8009437
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3558
-1.5395
1.0289
3.8327
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.2076
-126.5407
-125.5058
-1.7134
6.0622
1.0738
Report data
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