GENERAL INFO
Title:
000108777
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85763
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:
-617.912792853
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3749
0.9606
0.2758
1.6998
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.2089
-76.9465
-79.7193
-0.5902
3.3324
1.0918
JOB
|
Energies
Energy
Value
Units
SCF Done:
-617.912798459
Eh
Zero-point correction
0.288461
Eh
Thermal correction to Energy
0.303613
Eh
Thermal correction to Enthalpy
0.304557
Eh
Thermal correction to Gibbs Free Energy
0.246402
Eh
Sum of electronic and zero-point Energies
-617.624338
Eh
Sum of electronic and thermal Energies
-617.609185
Eh
Sum of electronic and thermal Enthalpies
-617.608241
Eh
Sum of electronic and thermal Free Energies
-617.666396
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.3997
61.8481
70.8769
89.3554
112.1885
142.0429
162.9453
171.4495
181.9038
227.5487
243.9570
256.3721
275.1097
329.6773
348.3275
373.7741
406.7150
447.9168
466.7712
504.9530
527.8178
574.8110
617.2958
709.1733
770.6879
787.7261
801.3546
812.8426
864.9510
868.4247
880.8435
922.2153
935.6601
990.7969
1004.7280
1018.4518
1043.8910
1050.7106
1083.0118
1097.7821
1109.1224
1113.5776
1116.2237
1117.3521
1134.9421
1139.7812
1158.6915
1171.2698
1196.8943
1235.3401
1257.2853
1267.0174
1313.1927
1321.6389
1328.6822
1336.9294
1352.1050
1353.9393
1357.8966
1377.1719
1422.4929
1425.5135
1449.3827
1451.8417
1455.9869
1459.6926
1460.5695
1465.2137
1469.9594
1474.6307
1477.2615
1479.7864
1484.3765
2956.8888
2957.0958
2965.0057
2966.5340
2971.8917
2982.3394
2983.1517
3010.5477
3023.1845
3031.0407
3034.6839
3041.1095
3045.7706
3049.0685
3069.1618
3070.2060
3103.7293
3112.2888
3117.6724
3120.2303
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3663
0.9984
0.1558
1.6994
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.4394
-76.6376
-79.9170
-0.1552
3.3942
0.7247
Report data
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