GENERAL INFO
Title:
000124817
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90630
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 N 2 O 11 P 2
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:
-1968.00111700
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8755
-2.4411
0.7792
4.6460
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-181.5976
-164.9554
-150.9120
-17.6103
-3.0482
-8.3550
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1968.00110376
Eh
Zero-point correction
0.236004
Eh
Thermal correction to Energy
0.261107
Eh
Thermal correction to Enthalpy
0.262051
Eh
Thermal correction to Gibbs Free Energy
0.179088
Eh
Sum of electronic and zero-point Energies
-1967.765099
Eh
Sum of electronic and thermal Energies
-1967.739997
Eh
Sum of electronic and thermal Enthalpies
-1967.739053
Eh
Sum of electronic and thermal Free Energies
-1967.822016
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3425
28.9021
32.5243
49.0361
54.6233
60.1561
69.7584
85.4247
101.5235
107.0636
121.6243
142.4087
168.4565
175.3655
180.8833
188.6398
194.4003
207.5086
224.0153
238.1063
259.9712
277.0235
293.7687
322.3109
326.7086
346.9659
350.0595
362.2154
364.7790
379.2325
414.4244
423.0551
446.8321
497.5001
502.9539
510.8842
523.7966
574.0797
588.0948
613.4918
655.2826
684.2332
689.7612
701.8142
713.1655
723.1534
740.6283
748.6151
765.6404
774.7973
790.7863
799.6184
803.7878
821.3503
828.8231
898.8739
912.3754
941.4788
973.4077
978.1166
989.0465
997.0147
1014.0119
1020.7976
1061.8903
1072.7205
1089.4324
1111.8781
1147.9058
1163.0136
1186.3453
1192.7780
1208.0774
1214.9041
1249.7637
1261.4362
1271.9590
1277.2922
1307.6181
1330.1008
1364.5805
1377.3706
1397.8560
1416.9817
1435.5325
1465.3010
1607.4515
1646.9865
1670.3555
1676.1248
2985.6914
3000.0330
3010.7231
3065.3436
3087.4262
3105.4300
3144.8645
3215.2571
3281.2135
3522.0322
3577.8068
3598.9649
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9379
-2.4450
-0.3187
4.6461
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-185.9265
-159.8257
-154.5406
16.8255
-6.4550
10.2045
Report data
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