GENERAL INFO
Title:
000124811
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90619
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 Cl 1 N 2 O 8 P 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:
-1861.36664658
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1085
-7.1314
-2.9077
7.7021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.3203
-144.9790
-143.0445
8.7802
-7.7305
5.0825
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1861.36661019
Eh
Zero-point correction
0.227444
Eh
Thermal correction to Energy
0.248777
Eh
Thermal correction to Enthalpy
0.249721
Eh
Thermal correction to Gibbs Free Energy
0.173936
Eh
Sum of electronic and zero-point Energies
-1861.139167
Eh
Sum of electronic and thermal Energies
-1861.117833
Eh
Sum of electronic and thermal Enthalpies
-1861.116889
Eh
Sum of electronic and thermal Free Energies
-1861.192675
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.7995
25.8198
34.2261
37.9748
54.6364
62.5700
86.7338
120.0119
152.7692
165.4009
169.3181
174.0992
189.0731
198.2592
236.2562
254.0332
267.2432
282.5225
295.7146
315.0124
341.4736
353.1164
357.5371
376.9383
400.8183
405.7744
429.1979
474.2410
508.2600
521.4843
527.3880
534.6861
594.0825
613.3143
627.4666
684.1783
699.2539
709.4234
731.4632
738.9781
773.5629
782.0962
794.8126
809.2653
810.5059
837.3726
893.6141
935.4155
943.0486
959.4739
1013.2489
1015.5536
1026.8236
1029.5283
1035.4445
1071.7128
1091.3492
1097.7447
1115.5003
1182.2854
1202.9464
1211.4952
1217.2204
1227.6466
1233.2628
1262.0338
1268.2488
1285.1096
1303.2760
1317.4909
1325.2837
1338.2850
1369.1607
1370.7163
1388.4203
1400.7807
1431.5737
1443.6198
1610.0968
1656.2649
1677.0454
2976.5666
2996.7078
3004.1852
3049.1662
3050.2704
3080.3586
3085.2841
3172.2891
3217.6793
3519.1812
3568.6919
3596.9167
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0356
7.6708
-0.6983
7.7026
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.4722
-142.3065
-144.9986
3.2639
9.9398
-5.0475
Report data
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