GENERAL INFO
Title:
000114989
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90021
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 17 N 4 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:
-1136.94594232
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3981
4.1816
1.0709
5.4936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.2185
-95.5046
-105.1727
-2.4761
4.9526
3.1765
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1136.94592571
Eh
Zero-point correction
0.260222
Eh
Thermal correction to Energy
0.279532
Eh
Thermal correction to Enthalpy
0.280476
Eh
Thermal correction to Gibbs Free Energy
0.211349
Eh
Sum of electronic and zero-point Energies
-1136.685703
Eh
Sum of electronic and thermal Energies
-1136.666394
Eh
Sum of electronic and thermal Enthalpies
-1136.665450
Eh
Sum of electronic and thermal Free Energies
-1136.734577
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.5394
32.8886
37.3290
67.5599
75.5945
83.9602
90.3191
108.5877
150.3761
166.5548
188.3814
200.3594
209.2442
227.6789
236.2354
242.4571
295.5295
311.6999
324.2690
332.7267
385.2296
393.0024
412.6148
430.4780
450.3511
480.3982
494.9474
581.7653
592.4339
606.1301
639.8885
672.2167
680.2901
715.5656
739.6504
750.7324
827.5966
848.3589
868.4811
903.8041
949.1363
965.7860
1010.1872
1031.5801
1034.2395
1042.2909
1061.8649
1071.2350
1091.3211
1102.8380
1113.4026
1128.2601
1129.6283
1140.9605
1154.4176
1206.8254
1240.8150
1267.6711
1281.4739
1293.5132
1319.7949
1351.3616
1364.3832
1420.2881
1422.8219
1442.1891
1456.5322
1462.1663
1466.5765
1470.3017
1475.5886
1476.5395
1483.3902
1487.6320
1628.0681
1682.8733
2855.7569
2869.9349
2912.7406
2996.8563
2997.4570
3023.6355
3026.5412
3039.9017
3061.6572
3078.2162
3081.1645
3084.2266
3105.9880
3143.2672
3239.0677
3439.1660
3658.6280
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6128
-4.0102
1.0245
5.4939
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5930
-96.7571
-104.5638
-4.2022
-3.6874
-3.7734
Report data
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