GENERAL INFO
Title:
000065070
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38692
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 15 N 2 O 14 P 3
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:
-2536.39658905
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7326
-2.7007
-4.2087
5.2923
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-225.5855
-174.0631
-190.6242
6.0775
19.0502
-6.4895
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2536.39664143
Eh
Zero-point correction
0.281390
Eh
Thermal correction to Energy
0.312568
Eh
Thermal correction to Enthalpy
0.313512
Eh
Thermal correction to Gibbs Free Energy
0.215586
Eh
Sum of electronic and zero-point Energies
-2536.115252
Eh
Sum of electronic and thermal Energies
-2536.084073
Eh
Sum of electronic and thermal Enthalpies
-2536.083129
Eh
Sum of electronic and thermal Free Energies
-2536.181055
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8287
19.3549
23.1120
31.5144
39.2296
43.5944
52.2399
65.6481
71.7751
75.1555
85.6741
91.2558
99.1606
135.2208
144.4210
152.3125
155.2603
166.4908
175.9048
178.2253
194.4174
211.4887
220.6300
234.2837
239.0566
255.7144
257.8078
278.0655
286.1664
304.6567
323.2806
331.2738
344.5577
347.1862
348.7292
359.3669
372.2319
377.3747
391.0814
410.0075
417.1504
420.3335
433.0660
476.1790
506.3684
514.4174
522.7058
528.2312
551.7729
590.7776
609.6519
674.7561
684.7694
696.9074
701.4743
704.4603
725.5094
727.8766
746.5420
770.9501
785.2581
812.0157
821.6567
824.3247
838.9664
848.4939
861.0035
930.9875
940.8384
957.0757
962.0846
970.9118
972.2424
1003.1350
1005.3669
1018.3156
1018.6039
1031.7934
1054.2796
1062.1733
1071.8473
1081.0447
1091.8370
1093.4490
1108.2789
1157.0076
1184.4222
1196.4391
1211.3064
1225.8543
1256.7926
1262.1742
1279.8011
1292.2611
1314.7817
1328.8803
1334.4019
1347.6490
1365.0323
1369.0467
1376.8393
1390.2715
1414.3763
1445.4334
1460.8731
1597.2095
1636.5962
1667.5097
2674.5459
3007.7840
3007.9894
3025.0889
3026.9947
3040.1406
3086.4735
3105.1655
3196.7992
3219.8382
3522.0711
3598.1223
3599.5149
3602.8731
3610.8607
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6423
-2.7480
-4.2146
5.2926
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-227.1271
-175.7285
-189.5386
12.3021
19.3244
-7.7979
Report data
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