GENERAL INFO
Title:
000066193
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39590
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 14 O 4
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:
-613.413952066
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0023
-1.9025
-0.0250
1.9027
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.8452
-71.9510
-81.9312
0.1853
-11.8279
0.1029
JOB
|
Energies
Energy
Value
Units
SCF Done:
-613.413877325
Eh
Zero-point correction
0.210874
Eh
Thermal correction to Energy
0.226016
Eh
Thermal correction to Enthalpy
0.226960
Eh
Thermal correction to Gibbs Free Energy
0.166201
Eh
Sum of electronic and zero-point Energies
-613.203004
Eh
Sum of electronic and thermal Energies
-613.187861
Eh
Sum of electronic and thermal Enthalpies
-613.186917
Eh
Sum of electronic and thermal Free Energies
-613.247676
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.4769
35.5890
39.5765
51.6691
55.7388
78.2245
113.7608
140.0704
183.5416
203.2360
238.8114
242.5269
253.1287
268.4012
351.3856
381.9057
441.4641
494.5759
551.6330
568.3296
574.7476
591.2722
637.1301
775.6243
810.8013
833.3741
906.2848
915.7747
979.9337
993.3558
1000.2628
1002.4251
1040.9036
1041.1703
1061.4606
1072.8858
1146.2248
1196.6439
1199.6847
1208.4885
1285.5156
1329.9545
1331.2008
1364.1598
1381.7946
1382.0817
1384.4357
1385.4624
1453.0117
1453.1998
1455.1275
1455.2429
1466.2945
1466.8172
1475.0265
1487.3474
1650.7933
1655.6562
2998.8017
3000.5830
3008.1840
3008.2239
3033.1882
3043.1671
3096.5181
3096.6176
3100.3109
3100.6586
3103.7076
3107.6599
3143.2995
3143.3457
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0024
-0.0005
1.9028
1.9028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.5916
-76.1871
-72.6415
-15.1030
-0.0089
-0.0007
Report data
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