GENERAL INFO
Title:
000108696
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85818
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 13 N 1 O 10 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:
-1724.59068658
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0100
1.4255
-2.8204
3.7452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5538
-137.8142
-129.6028
-0.4881
2.2535
8.6843
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1724.59062825
Eh
Zero-point correction
0.216711
Eh
Thermal correction to Energy
0.238401
Eh
Thermal correction to Enthalpy
0.239345
Eh
Thermal correction to Gibbs Free Energy
0.167307
Eh
Sum of electronic and zero-point Energies
-1724.373917
Eh
Sum of electronic and thermal Energies
-1724.352227
Eh
Sum of electronic and thermal Enthalpies
-1724.351283
Eh
Sum of electronic and thermal Free Energies
-1724.423321
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-18.6303
39.4050
55.1320
65.6970
70.8816
87.9820
102.0745
123.4250
133.4896
140.4934
167.5441
184.9021
192.1385
204.4993
213.4566
217.1485
227.9805
238.9069
250.0613
259.8789
274.9106
313.4816
326.1923
341.9978
344.5862
354.3115
355.6511
377.1458
401.6752
420.9464
453.9316
477.1359
496.2400
514.2344
558.6641
606.6521
620.6974
634.3261
662.5711
673.0465
681.1587
719.5306
749.1460
805.7085
822.8549
848.1580
862.7577
880.6210
915.7017
944.2934
959.6955
969.2891
989.5866
1013.3581
1037.1009
1045.1947
1060.5437
1070.6885
1099.2851
1102.0072
1157.4621
1187.9814
1229.3917
1265.6100
1271.6750
1283.8662
1318.7380
1337.8511
1376.4210
1388.4910
1402.4295
1439.6770
1450.8635
1464.8928
1477.9755
1617.2016
1667.7821
2669.9068
2822.5193
2934.7910
2973.5642
3002.2668
3072.2768
3099.1085
3104.5590
3132.6701
3517.4276
3520.4563
3580.0896
3597.1928
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6257
0.3390
-2.6484
3.7448
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.6634
-131.9903
-132.3801
-4.1573
8.0381
8.5812
Report data
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