GENERAL INFO
Title:
thenychlor_CONF4_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/256635
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H18ClNO2S
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:
-1684.44253091
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5530
4.5166
1.9424
5.5399
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0575
-142.0865
-134.1172
1.7059
-4.2523
-3.9615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1684.44253091
Eh
Zero-point correction
0.309690
Eh
Thermal correction to Energy
0.330933
Eh
Thermal correction to Enthalpy
0.331877
Eh
Thermal correction to Gibbs Free Energy
0.257703
Eh
Sum of electronic and zero-point Energies
-1684.132841
Eh
Sum of electronic and thermal Energies
-1684.111598
Eh
Sum of electronic and thermal Enthalpies
-1684.110654
Eh
Sum of electronic and thermal Free Energies
-1684.184828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2902
27.9018
41.5248
54.9015
60.3605
77.0539
96.9220
102.3647
120.5267
148.8123
149.6762
154.0960
158.9575
182.1190
194.9089
230.1980
236.5976
245.7675
304.1059
337.0749
354.6796
375.2944
410.0071
423.1721
440.4384
461.4201
495.3129
510.0808
530.6325
551.1432
557.8032
573.9356
594.6636
612.8435
663.4467
668.4271
699.8154
717.6451
749.8124
764.4186
785.4850
787.7968
796.9209
821.3827
868.8954
874.2421
907.5071
927.3976
935.9541
946.4660
990.6167
1012.3589
1034.8247
1040.1640
1048.6145
1058.7036
1061.9823
1096.8046
1123.4284
1138.4176
1168.0121
1173.7032
1183.4871
1200.5173
1203.6917
1242.6996
1270.3999
1278.2776
1281.0979
1295.9955
1314.2326
1317.6248
1385.2691
1408.2900
1415.4077
1418.3417
1423.2698
1465.3180
1470.2037
1472.4388
1477.0057
1483.2121
1489.4557
1490.3271
1493.0758
1495.7381
1501.1237
1506.4271
1515.4422
1601.2070
1626.6635
1629.1750
1717.7873
3007.2012
3022.6936
3034.7605
3074.2258
3083.7580
3085.4232
3086.4933
3111.7042
3127.6265
3131.9463
3132.0327
3137.9798
3153.4195
3162.5454
3180.4707
3182.2173
3211.8424
3239.7454
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5530
4.5166
1.9424
5.5399
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0575
-142.0865
-134.1172
1.7059
-4.2523
-3.9615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1684.44253091
Eh
Energy
Value
Units
HF
-1684.4425309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5530
4.5166
1.9424
5.5399
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0575
-142.0865
-134.1172
1.7059
-4.2523
-3.9615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1684.44253091
Eh
Energy
Value
Units
HF
-1684.4425309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5530
4.5166
1.9424
5.5399
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0575
-142.0865
-134.1172
1.7059
-4.2523
-3.9615
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1684.51309185
Eh
Energy
Value
Units
HF
-1684.5130918
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4559
4.4165
1.8304
5.3747
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.5913
-142.0246
-133.7847
1.5647
-3.8835
-3.9414
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