GENERAL INFO
Title:
000124568
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90709
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 9 O 5 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:
-1026.68484384
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2829
5.1663
2.6063
6.6528
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8948
-91.3922
-82.5345
-0.5406
-1.3754
-2.1258
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1026.68482048
Eh
Zero-point correction
0.160365
Eh
Thermal correction to Energy
0.175525
Eh
Thermal correction to Enthalpy
0.176469
Eh
Thermal correction to Gibbs Free Energy
0.116078
Eh
Sum of electronic and zero-point Energies
-1026.524455
Eh
Sum of electronic and thermal Energies
-1026.509296
Eh
Sum of electronic and thermal Enthalpies
-1026.508352
Eh
Sum of electronic and thermal Free Energies
-1026.568743
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3961
32.1997
68.6528
87.4915
95.5470
113.5168
136.6547
176.7764
190.5677
196.5121
232.9524
251.6265
283.9980
312.7822
338.6793
383.0766
401.4999
417.3829
474.7285
510.0294
549.9027
611.6439
636.0661
682.4378
720.5632
725.1823
805.1231
831.7360
841.8780
859.4001
956.8637
959.9515
988.1437
1003.4820
1005.0395
1009.9083
1075.9805
1113.5617
1114.4685
1129.5039
1164.6205
1190.3706
1221.6815
1301.0913
1359.6395
1400.6651
1419.7895
1425.2239
1456.3975
1470.2952
1488.3069
1572.6388
1600.4337
1624.4979
2865.4784
3002.0634
3113.5426
3127.3315
3145.3767
3147.2136
3163.8890
3173.5928
3613.1505
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3212
5.3930
-2.0362
6.6529
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.1036
-88.1951
-84.3002
-1.8234
1.7030
3.6663
Report data
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