GENERAL INFO
Title:
000105682
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86670
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 20 O 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:
-617.844940711
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5044
-4.5715
-0.7062
4.6531
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.0253
-82.0845
-79.4644
-5.5055
-1.0314
0.9825
JOB
|
Energies
Energy
Value
Units
SCF Done:
-617.844955589
Eh
Zero-point correction
0.285171
Eh
Thermal correction to Energy
0.302536
Eh
Thermal correction to Enthalpy
0.303481
Eh
Thermal correction to Gibbs Free Energy
0.235915
Eh
Sum of electronic and zero-point Energies
-617.559785
Eh
Sum of electronic and thermal Energies
-617.542419
Eh
Sum of electronic and thermal Enthalpies
-617.541475
Eh
Sum of electronic and thermal Free Energies
-617.609040
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0715
28.4944
34.5410
43.2447
66.6565
72.7512
87.7861
101.9807
105.7573
125.7862
133.2958
145.1129
170.6773
183.7276
224.7296
260.5341
338.6608
353.1878
418.9509
447.8386
508.2389
515.0809
629.8335
784.7436
788.3086
873.8212
876.0251
886.8501
896.1969
921.4580
945.2895
950.3179
974.3295
1009.5350
1039.0539
1052.7560
1057.7635
1078.0159
1084.3200
1088.4544
1101.5261
1107.9441
1122.8803
1138.1483
1151.5984
1160.4438
1173.0182
1183.8701
1210.8967
1258.3536
1262.5212
1266.2440
1268.6190
1273.6244
1277.5363
1287.6341
1330.7269
1357.7453
1387.3465
1397.7185
1414.3389
1434.6904
1438.7215
1457.9717
1466.2433
1467.4423
1471.3785
1477.4584
1480.7594
1488.1641
1494.4945
1499.5027
1665.7332
2892.4324
2894.4671
2898.4153
2903.3893
2909.1891
2921.7994
2940.7056
2941.9383
2947.1497
2947.7696
2962.4873
2991.5132
3021.0729
3021.9572
3086.6736
3087.3355
3090.3474
3102.2229
3119.1934
3200.0458
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5181
4.6211
0.1665
4.6531
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.1237
-82.2048
-79.7330
4.9306
0.3885
1.1825
Report data
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