GENERAL INFO
Title:
000064356
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40083
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 Cl 2 N 1 O 1 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:
-1781.09842238
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8941
-2.1333
1.2373
6.3892
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.4613
-112.7159
-113.5808
-4.5999
1.3249
-1.5336
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1781.09837499
Eh
Zero-point correction
0.251531
Eh
Thermal correction to Energy
0.266144
Eh
Thermal correction to Enthalpy
0.267088
Eh
Thermal correction to Gibbs Free Energy
0.208319
Eh
Sum of electronic and zero-point Energies
-1780.846844
Eh
Sum of electronic and thermal Energies
-1780.832231
Eh
Sum of electronic and thermal Enthalpies
-1780.831287
Eh
Sum of electronic and thermal Free Energies
-1780.890056
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9082
36.1034
86.2966
119.6865
121.8194
174.8053
203.2682
217.0209
267.0311
274.5651
299.9529
344.9305
373.1025
386.4052
392.6112
395.0953
403.1035
432.4404
436.4097
462.3959
466.5870
593.4281
636.8553
638.5835
701.3572
764.6692
804.8616
807.8412
837.4974
871.9992
875.2757
882.7805
938.7723
942.2531
944.2357
973.6507
976.1864
981.6882
1043.7737
1047.2615
1051.2538
1057.5424
1075.4242
1102.3655
1103.8648
1109.5581
1110.4496
1112.8851
1183.9736
1190.0638
1259.5213
1264.6418
1282.1455
1285.2591
1290.0480
1290.6012
1311.2140
1313.1598
1324.3332
1337.1853
1343.3044
1348.7340
1356.2577
1360.4571
1379.0579
1451.1358
1453.8607
1461.6756
1466.6979
1469.1254
1487.9754
2963.2346
2970.7716
2971.2185
2975.0422
2976.2162
2985.9350
3003.5443
3007.1789
3016.7204
3024.4158
3029.8837
3030.5113
3037.7959
3040.6670
3051.4877
3520.6293
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.6794
-0.7516
-2.8276
6.3887
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.4649
-113.9299
-113.2555
1.2396
3.6902
1.1878
Report data
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