GENERAL INFO
Title:
000116074
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89885
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 Cl 2 O 4 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:
-2028.50518021
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6790
-1.5326
0.7854
2.4052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.6073
-125.3626
-137.6749
-9.6494
-1.8009
-1.6724
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2028.50516310
Eh
Zero-point correction
0.272297
Eh
Thermal correction to Energy
0.294993
Eh
Thermal correction to Enthalpy
0.295937
Eh
Thermal correction to Gibbs Free Energy
0.214647
Eh
Sum of electronic and zero-point Energies
-2028.232867
Eh
Sum of electronic and thermal Energies
-2028.210170
Eh
Sum of electronic and thermal Enthalpies
-2028.209226
Eh
Sum of electronic and thermal Free Energies
-2028.290516
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8554
15.2156
24.9492
30.7552
41.4980
49.3818
59.1643
68.0496
88.4092
97.2168
136.8006
141.7634
163.8803
165.2767
176.7052
186.1980
243.3316
247.2268
250.7275
273.7962
279.1213
288.8055
323.4827
334.7665
368.9072
379.2838
395.1045
427.6436
439.6680
489.4973
525.0646
546.7314
622.5861
632.6066
641.4818
656.4950
694.6941
699.8406
786.1799
798.3494
812.1350
812.8395
862.1929
868.9151
879.6044
893.2964
899.4347
925.7394
1011.1852
1021.7395
1025.5937
1034.2271
1035.5182
1085.4444
1103.3481
1103.9576
1109.6667
1132.1952
1135.5426
1148.4716
1206.1317
1232.7546
1250.1904
1255.8269
1258.1284
1264.3340
1352.2657
1354.6468
1355.1525
1361.1581
1378.7426
1390.0530
1390.6166
1393.2926
1446.5000
1454.9461
1458.0141
1458.5165
1468.8279
1475.5838
1478.2176
1489.8735
1490.1752
1567.5713
1597.3465
2962.9329
2965.1865
2965.7556
2991.0800
2991.6038
3005.8367
3040.4313
3042.2912
3042.8537
3073.5352
3087.4968
3088.5183
3104.4349
3104.7626
3162.8976
3180.9784
3183.3308
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9774
-1.0723
-0.8505
2.4049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.6784
-122.9748
-136.1071
7.2231
-1.3411
5.2426
Report data
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