GENERAL INFO
Title:
000124856
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90561
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 12 N 1 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:
-1083.18215783
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9289
-0.3411
-0.6708
1.1955
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.2868
-105.9071
-91.1642
6.3494
-10.0696
11.4982
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1083.18215658
Eh
Zero-point correction
0.200028
Eh
Thermal correction to Energy
0.216696
Eh
Thermal correction to Enthalpy
0.217640
Eh
Thermal correction to Gibbs Free Energy
0.154881
Eh
Sum of electronic and zero-point Energies
-1082.982128
Eh
Sum of electronic and thermal Energies
-1082.965460
Eh
Sum of electronic and thermal Enthalpies
-1082.964516
Eh
Sum of electronic and thermal Free Energies
-1083.027276
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.3257
33.7836
44.9477
82.0056
91.8019
125.7341
162.1145
172.3794
185.7628
234.7606
255.2977
259.6905
269.7926
301.7635
319.1584
327.2478
339.7471
353.6587
368.5324
411.7998
443.2779
478.9923
524.8770
564.4995
569.0212
600.2018
625.8140
644.9976
703.0923
715.5031
739.5611
752.9422
768.1069
802.6559
816.5713
879.3630
931.1069
940.6471
959.3186
981.1676
1018.3164
1027.5652
1072.1785
1079.7207
1096.8057
1099.4225
1152.7484
1169.7807
1242.4462
1258.4199
1266.9360
1279.7586
1331.2303
1333.2088
1347.1598
1393.5980
1461.6770
1469.8113
1477.6891
1482.2105
1580.6936
1621.3013
1644.2589
2980.2537
2996.6345
3032.0342
3063.3274
3135.4794
3150.7251
3166.0041
3287.4937
3465.0156
3591.7575
3593.9797
3621.6710
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8643
-0.6834
-0.4614
1.1945
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.7278
-92.4089
-105.6882
0.9346
-10.8674
11.6377
Report data
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