GENERAL INFO
Title:
000066145
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39630
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 11 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:
-1796.54459889
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3654
0.0634
-2.5216
4.2057
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.3206
-87.4656
-106.5957
1.4818
-8.6160
1.4799
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1796.54458211
Eh
Zero-point correction
0.169904
Eh
Thermal correction to Energy
0.187457
Eh
Thermal correction to Enthalpy
0.188402
Eh
Thermal correction to Gibbs Free Energy
0.118070
Eh
Sum of electronic and zero-point Energies
-1796.374678
Eh
Sum of electronic and thermal Energies
-1796.357125
Eh
Sum of electronic and thermal Enthalpies
-1796.356181
Eh
Sum of electronic and thermal Free Energies
-1796.426512
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.9249
17.1690
25.3578
31.8830
38.4453
61.8048
78.1678
114.5743
130.4014
150.6266
198.6489
217.7253
231.7621
240.5736
269.5056
275.4203
291.7918
297.8498
343.3151
383.0821
418.8782
431.9942
468.9618
589.3835
635.4282
687.3678
707.8019
809.0609
811.6894
827.3218
862.8629
874.7489
879.7808
1007.3080
1013.0402
1064.6879
1085.6291
1104.5474
1108.5102
1131.2201
1131.7255
1253.7637
1255.0315
1287.9854
1356.7414
1359.1885
1395.1596
1398.6725
1456.7349
1457.2528
1476.8631
1479.3742
1487.8388
1489.3269
1662.1132
2995.6484
2997.0022
2999.9747
3010.2740
3065.1590
3079.0800
3093.5369
3093.8345
3113.7567
3116.1041
3142.7881
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1691
-0.2573
2.7534
4.2060
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.6333
-87.2718
-106.2124
0.0698
9.8210
-0.6813
Report data
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