GENERAL INFO
Title:
000104640
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87069
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 24 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:
-998.852425554
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6709
-0.0011
-0.5155
1.7486
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.7198
-94.7985
-127.5438
-0.0038
-1.5734
-0.0005
JOB
|
Energies
Energy
Value
Units
SCF Done:
-998.852424369
Eh
Zero-point correction
0.376040
Eh
Thermal correction to Energy
0.397761
Eh
Thermal correction to Enthalpy
0.398705
Eh
Thermal correction to Gibbs Free Energy
0.323132
Eh
Sum of electronic and zero-point Energies
-998.476384
Eh
Sum of electronic and thermal Energies
-998.454664
Eh
Sum of electronic and thermal Enthalpies
-998.453720
Eh
Sum of electronic and thermal Free Energies
-998.529292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3613
27.5484
44.5797
49.5927
63.8240
66.8345
85.5921
104.8405
124.8903
125.0613
136.7428
146.7659
179.8551
202.9129
206.0165
206.3065
220.2597
231.0661
249.3603
261.2301
301.2277
313.6567
351.4371
383.6058
405.3704
437.6801
474.2222
495.5664
501.8894
543.4480
554.4352
592.6266
611.1328
700.9893
746.4431
785.5064
788.2090
793.0934
806.4478
846.6697
849.5321
899.5252
917.5026
930.7471
935.5143
937.5905
952.6494
977.4882
988.7657
997.2400
1001.4805
1009.3769
1015.4944
1035.1581
1038.7255
1048.6158
1054.9585
1062.2904
1064.9814
1077.3422
1084.8152
1102.2069
1104.8781
1112.4141
1117.9973
1128.4360
1158.9275
1179.9777
1189.5270
1194.9757
1200.0223
1204.4304
1209.3192
1211.5467
1247.0480
1250.3450
1256.9949
1257.9658
1261.2123
1290.1439
1330.5771
1338.1012
1340.1044
1345.0114
1348.4939
1381.2479
1384.7920
1398.4674
1404.3853
1415.8059
1421.6650
1442.1619
1449.6959
1450.8435
1452.2396
1456.0829
1457.6058
1470.3932
1470.5125
1474.7109
1475.9599
1478.9306
1480.2840
1601.3376
1620.4025
2892.1013
2892.4331
2905.8521
2906.4777
2908.3602
2911.5909
2923.6182
2925.1318
2929.6325
2934.0969
2938.8459
2939.5073
2972.2737
2972.4059
2979.9135
2981.4522
2989.9257
2990.0413
2992.5035
2993.1110
3110.3997
3118.1869
3149.4894
3167.8413
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6683
0.0003
0.5239
1.7486
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.2786
-94.7984
-127.5761
0.0001
1.5661
-0.0001
Report data
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