GENERAL INFO
Title:
000110715
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88895
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 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:
-727.525822294
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2041
-0.2655
0.2374
2.2326
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.2897
-85.4788
-86.2061
7.7495
-3.4817
0.6369
JOB
|
Energies
Energy
Value
Units
SCF Done:
-727.525781527
Eh
Zero-point correction
0.231370
Eh
Thermal correction to Energy
0.246427
Eh
Thermal correction to Enthalpy
0.247371
Eh
Thermal correction to Gibbs Free Energy
0.186756
Eh
Sum of electronic and zero-point Energies
-727.294411
Eh
Sum of electronic and thermal Energies
-727.279355
Eh
Sum of electronic and thermal Enthalpies
-727.278411
Eh
Sum of electronic and thermal Free Energies
-727.339025
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2684
22.5332
58.3834
79.5845
93.6506
107.0765
115.6611
147.2290
211.0678
218.1605
254.3221
276.6930
294.5625
322.5275
337.8081
407.8790
437.7847
494.8736
501.1533
636.5028
670.1741
694.0600
702.3756
727.1908
738.6133
776.0286
788.4571
820.3489
873.5834
885.7783
918.7805
928.5827
934.3528
951.3152
966.5665
974.6407
1019.7738
1041.6763
1048.0909
1075.7089
1097.5345
1111.7630
1113.1633
1124.3871
1141.6294
1145.5175
1148.6876
1149.3916
1211.7002
1231.6227
1244.8559
1251.6274
1270.4192
1278.6614
1330.4415
1337.2533
1420.7992
1422.8540
1451.0995
1452.4480
1458.9132
1463.8574
1463.9512
1477.2984
1585.7839
1632.6045
1635.0860
3003.5017
3003.8431
3029.6818
3035.6919
3071.4198
3092.4832
3104.1228
3104.7507
3105.1794
3115.0295
3148.3173
3149.2002
3168.9180
3202.4956
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1771
-0.3958
0.2967
2.2326
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.3629
-86.5461
-86.0643
8.3350
-1.3390
1.2450
Report data
This HTML file