GENERAL INFO
Title:
000117715
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90438
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 Cl 1 O 4 P 1 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:
-1965.94930973
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9299
-2.4936
-0.2989
2.6780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.0239
-122.9087
-141.1674
-1.5945
2.4966
-1.4629
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1965.94907751
Eh
Zero-point correction
0.261698
Eh
Thermal correction to Energy
0.284007
Eh
Thermal correction to Enthalpy
0.284951
Eh
Thermal correction to Gibbs Free Energy
0.205852
Eh
Sum of electronic and zero-point Energies
-1965.687379
Eh
Sum of electronic and thermal Energies
-1965.665070
Eh
Sum of electronic and thermal Enthalpies
-1965.664126
Eh
Sum of electronic and thermal Free Energies
-1965.743226
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.8881
22.7083
31.0247
41.4873
52.6300
59.3968
70.8897
77.8534
105.1119
114.4414
126.8359
138.5937
164.9992
178.9813
195.9059
220.8616
226.7078
232.6558
246.4033
260.4146
281.3667
299.0753
348.8081
369.0554
388.5436
394.7245
413.0569
432.5041
446.7534
478.0191
506.9762
539.1107
583.7453
641.9642
661.6936
673.1637
691.5191
761.4172
776.2591
784.8183
791.2521
811.4597
851.1033
873.1413
891.4469
902.5884
928.6526
945.0383
973.0977
999.5248
1015.7047
1032.9127
1042.5524
1100.0744
1104.7707
1119.8261
1131.2610
1157.6822
1171.0946
1176.4491
1182.3535
1245.9834
1251.1755
1266.0075
1329.3417
1336.8564
1348.7444
1381.8882
1382.5893
1394.9484
1396.3341
1426.5918
1456.4654
1457.1048
1465.5314
1467.2213
1473.3791
1476.5716
1486.3072
1487.9422
1571.4349
1598.8634
1613.5268
2988.2727
2990.2896
2993.4174
2997.5694
3030.6444
3055.2284
3085.1319
3093.8614
3094.1908
3098.8451
3106.7309
3112.6832
3141.4739
3159.0517
3176.0657
3184.5566
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1338
2.4191
0.2014
2.6791
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.5585
-121.4349
-141.1088
2.1964
-0.6896
-0.6246
Report data
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