GENERAL INFO
Title:
000114811
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90057
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 14 Cl 2 F 1 N 1 O 4 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-2237.83763061
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7913
-4.8709
1.9864
7.1153
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.3993
-150.6625
-145.7304
16.5435
-15.9021
-6.3414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2237.83765487
Eh
Zero-point correction
0.248024
Eh
Thermal correction to Energy
0.271188
Eh
Thermal correction to Enthalpy
0.272133
Eh
Thermal correction to Gibbs Free Energy
0.190569
Eh
Sum of electronic and zero-point Energies
-2237.589631
Eh
Sum of electronic and thermal Energies
-2237.566467
Eh
Sum of electronic and thermal Enthalpies
-2237.565522
Eh
Sum of electronic and thermal Free Energies
-2237.647086
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3324
18.1656
22.7890
28.7766
43.5787
52.0796
66.5850
67.3200
97.7008
107.6879
123.6880
148.5597
154.3294
167.1420
199.7675
205.0742
228.6403
236.4379
242.6108
247.2423
282.3606
323.3048
338.3254
352.8153
364.4431
384.3547
402.7021
408.4757
421.0654
434.4462
491.2968
531.3448
580.8965
588.7224
618.2793
620.5811
630.3924
662.8858
679.1782
706.7005
729.9674
748.3171
787.3179
806.8305
853.9695
858.7114
867.0507
885.1793
886.8440
967.0791
971.5747
973.7944
992.4167
998.8181
1003.8724
1005.4495
1012.3132
1053.6788
1086.3565
1113.6045
1123.1061
1154.1975
1180.6454
1187.3200
1192.9882
1206.9153
1220.1074
1234.3821
1261.0657
1294.8005
1300.8309
1311.2359
1329.4285
1366.0321
1369.9659
1386.7185
1406.6201
1409.0831
1421.3051
1465.0841
1472.5275
1492.8399
1596.0032
1596.6207
1622.4175
2967.3281
3028.7922
3035.9247
3045.0785
3117.1601
3129.8483
3149.2323
3156.1343
3167.0950
3174.4982
3178.6253
3182.8459
3499.2806
3536.4772
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.6674
3.9267
3.6633
7.1150
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.7220
-153.0881
-145.0822
11.9621
23.0116
4.2534
Report data
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