GENERAL INFO
Title:
000107526
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84965
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 12 O 6
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:
-686.324667155
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2019
-2.3441
2.1531
3.4022
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.3083
-76.1337
-73.7256
-2.7421
3.3908
0.3731
JOB
|
Energies
Energy
Value
Units
SCF Done:
-686.324653769
Eh
Zero-point correction
0.186711
Eh
Thermal correction to Energy
0.200785
Eh
Thermal correction to Enthalpy
0.201729
Eh
Thermal correction to Gibbs Free Energy
0.145711
Eh
Sum of electronic and zero-point Energies
-686.137942
Eh
Sum of electronic and thermal Energies
-686.123869
Eh
Sum of electronic and thermal Enthalpies
-686.122925
Eh
Sum of electronic and thermal Free Energies
-686.178943
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.7853
51.8322
70.5012
101.7909
117.6713
130.3366
164.9699
214.1806
246.7261
250.5554
270.7784
295.8547
313.2500
319.4829
395.5879
419.0952
455.3135
467.7313
500.3816
532.5835
543.6807
608.2198
691.5647
716.8462
797.9256
844.6869
868.7431
933.5447
941.6914
967.8334
997.7356
1026.2616
1037.5149
1063.6893
1082.3840
1089.3758
1127.8109
1175.0266
1195.9587
1222.5802
1249.3513
1269.0614
1279.0343
1299.3073
1313.1848
1327.4224
1331.7549
1341.9400
1361.1791
1372.5296
1379.1620
1412.2087
1456.2592
1588.6759
2946.6164
2955.5225
2983.9551
3012.5560
3044.5583
3091.1575
3092.1029
3416.7295
3478.2056
3495.5617
3563.7481
3600.5169
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1257
2.7249
1.6982
3.4024
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.5596
-75.8975
-73.5833
-3.4107
-2.8262
0.2396
Report data
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