GENERAL INFO
Title:
000000018
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/5376
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 8 O 7
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:
-759.074164940
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2412
0.2371
4.9903
5.0017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.9851
-77.2212
-74.7110
-0.6056
4.7564
-0.8022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-759.074158470
Eh
Zero-point correction
0.144133
Eh
Thermal correction to Energy
0.158963
Eh
Thermal correction to Enthalpy
0.159907
Eh
Thermal correction to Gibbs Free Energy
0.100378
Eh
Sum of electronic and zero-point Energies
-758.930026
Eh
Sum of electronic and thermal Energies
-758.915195
Eh
Sum of electronic and thermal Enthalpies
-758.914251
Eh
Sum of electronic and thermal Free Energies
-758.973781
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5463
34.7106
41.4011
78.6612
108.6833
126.8840
142.5177
175.6461
206.7429
218.1957
234.2765
248.5894
291.0266
321.5855
344.2284
362.8507
368.0564
450.3407
455.0121
495.0376
584.4693
609.0291
646.1645
710.1450
730.7178
817.1403
838.6519
916.8942
960.5651
978.8054
994.1926
1042.5494
1054.5367
1056.5795
1152.9656
1159.1538
1176.3525
1245.2550
1276.8544
1300.4461
1310.8173
1345.1461
1358.1799
1374.2527
1383.7367
1456.6966
1595.2485
1611.6103
1646.6363
2937.6994
2973.6707
3043.2865
3110.1538
3490.4725
3522.9903
3553.5147
3577.3378
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5067
-2.0512
4.5336
5.0017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.6411
-77.3315
-75.2718
-1.9946
3.2676
-0.3074
Report data
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