GENERAL INFO
Title:
000292340
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181193
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C8H11Cl2N2O3P
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:
-1906.88422496
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6314
-2.8669
1.3096
3.2144
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8112
-124.5332
-112.3388
18.0460
-6.6704
3.6266
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1906.88421532
Eh
Zero-point correction
0.189273
Eh
Thermal correction to Energy
0.208166
Eh
Thermal correction to Enthalpy
0.209110
Eh
Thermal correction to Gibbs Free Energy
0.138164
Eh
Sum of electronic and zero-point Energies
-1906.694942
Eh
Sum of electronic and thermal Energies
-1906.676049
Eh
Sum of electronic and thermal Enthalpies
-1906.675105
Eh
Sum of electronic and thermal Free Energies
-1906.746052
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0114
29.1639
30.9236
54.0682
69.8186
73.1826
90.2832
116.1739
122.0446
127.9362
160.2582
175.1339
198.1523
221.9643
243.8975
273.7187
298.0851
308.3382
332.9307
372.4346
395.3871
420.1702
443.1527
452.0166
479.9738
524.5720
561.0396
574.3913
607.7072
622.5160
679.2873
697.7065
710.8964
785.4446
797.7600
875.4688
881.8477
923.6300
965.9024
971.0194
1007.9801
1058.9229
1068.7803
1108.7347
1118.5225
1124.2403
1126.2077
1133.7980
1175.3493
1238.7845
1287.3025
1367.8664
1381.1257
1420.6336
1423.2940
1430.8186
1444.6420
1458.4005
1461.0936
1471.1567
1475.0685
1499.6238
1568.1054
1614.6220
2990.1525
2991.0723
3093.0622
3096.5964
3129.3678
3132.3367
3164.5105
3178.8698
3189.2527
3476.3053
3496.2781
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6440
-2.4625
-1.9628
3.2142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.9680
-120.6536
-115.6268
-15.8544
-10.5575
-6.2697
Report data
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