GENERAL INFO
Title:
000066183
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39609
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 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:
-841.686003845
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0003
3.5816
0.0023
3.5817
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.5247
-107.6110
-102.2879
0.0030
2.9735
-0.0024
JOB
|
Energies
Energy
Value
Units
SCF Done:
-841.686012184
Eh
Zero-point correction
0.246384
Eh
Thermal correction to Energy
0.264342
Eh
Thermal correction to Enthalpy
0.265286
Eh
Thermal correction to Gibbs Free Energy
0.197177
Eh
Sum of electronic and zero-point Energies
-841.439628
Eh
Sum of electronic and thermal Energies
-841.421671
Eh
Sum of electronic and thermal Enthalpies
-841.420726
Eh
Sum of electronic and thermal Free Energies
-841.488835
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2065
24.0661
44.8051
46.3355
63.0445
67.9696
88.9451
102.7747
115.5860
166.3452
181.4926
181.8799
229.7207
275.5272
279.3793
340.1313
346.2989
366.0332
421.0477
429.4191
429.4244
472.8026
478.4471
507.6663
633.6437
640.9376
665.5590
670.7745
702.5060
711.8998
745.1241
748.8613
793.5214
833.8595
871.8786
904.5117
929.3558
931.7736
961.8907
963.2030
965.8581
967.6241
969.8476
983.1689
990.0236
1012.0313
1017.4754
1018.2690
1056.8607
1080.6240
1092.3132
1156.7084
1158.6549
1176.8338
1197.0203
1251.2144
1251.7331
1267.7616
1285.9650
1286.8580
1292.7155
1345.9903
1346.9820
1395.1860
1426.6019
1427.1458
1434.3617
1448.3354
1449.2245
1466.4897
1582.0005
1608.7901
1620.1788
1630.4344
1660.5201
1660.5209
3021.7634
3021.8330
3090.4167
3090.4283
3109.0466
3109.0728
3130.5428
3130.6018
3147.1699
3164.5485
3175.8951
3184.0818
3200.8941
3200.8981
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
3.5818
0.0010
3.5818
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.2832
-108.3376
-102.5299
-0.0020
1.4360
-0.0024
Report data
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