GENERAL INFO
Title:
000154546
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/97605
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 O 5
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:
-725.353696646
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2795
5.1476
-2.1433
5.5829
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.9851
-87.5293
-88.4644
-5.8939
-6.0284
-6.0464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-725.353734292
Eh
Zero-point correction
0.199099
Eh
Thermal correction to Energy
0.214185
Eh
Thermal correction to Enthalpy
0.215129
Eh
Thermal correction to Gibbs Free Energy
0.155942
Eh
Sum of electronic and zero-point Energies
-725.154636
Eh
Sum of electronic and thermal Energies
-725.139549
Eh
Sum of electronic and thermal Enthalpies
-725.138605
Eh
Sum of electronic and thermal Free Energies
-725.197793
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8475
50.1978
73.9762
81.1408
93.8690
119.8030
134.7844
169.2619
193.0770
208.0359
220.0754
247.8076
274.5161
299.1279
340.7819
381.5655
404.5833
426.2927
500.0033
556.8167
558.4749
632.2199
661.9615
700.1991
724.7617
743.4855
784.6832
842.5798
855.6614
871.2485
916.2883
958.2098
967.6670
1030.5422
1057.1753
1062.7447
1080.6220
1112.9689
1118.5448
1126.7120
1152.3196
1193.5322
1242.9212
1258.1674
1296.3681
1318.6633
1333.2161
1381.9087
1389.7253
1400.4420
1423.3158
1453.2955
1460.8259
1461.3233
1472.9286
1476.7193
1480.8984
1486.3619
1644.1732
1715.2074
2987.1386
2998.0250
3000.3918
3008.9483
3030.2923
3055.8157
3084.1137
3090.7628
3097.1416
3113.3072
3119.9199
3159.7012
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7179
4.7655
-2.8178
5.5826
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.4934
-91.2317
-87.6732
-3.8221
-3.7642
-5.9088
Report data
This HTML file