GENERAL INFO
Title:
000106855
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86317
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 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:
-724.197275706
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4598
-2.0830
-0.5092
3.2633
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.1438
-83.0825
-84.4678
10.3763
5.5180
2.3501
JOB
|
Energies
Energy
Value
Units
SCF Done:
-724.197306051
Eh
Zero-point correction
0.179106
Eh
Thermal correction to Energy
0.192676
Eh
Thermal correction to Enthalpy
0.193620
Eh
Thermal correction to Gibbs Free Energy
0.138033
Eh
Sum of electronic and zero-point Energies
-724.018200
Eh
Sum of electronic and thermal Energies
-724.004630
Eh
Sum of electronic and thermal Enthalpies
-724.003686
Eh
Sum of electronic and thermal Free Energies
-724.059273
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.7573
58.0311
81.2544
86.5820
117.0036
182.6722
207.2034
225.0579
249.9781
286.2891
323.3555
347.7693
372.0708
377.1464
432.5900
447.0375
480.2603
492.5818
536.0889
567.7751
613.4634
629.3763
700.7691
714.9303
729.2091
792.0389
833.4660
838.0292
847.1696
872.6586
925.2561
947.4118
959.6602
990.4205
1096.9144
1113.6602
1136.9039
1151.3012
1169.7156
1174.9170
1178.4429
1207.5341
1253.3534
1274.4726
1298.1434
1347.5964
1366.4500
1405.8479
1423.3448
1453.5822
1461.0526
1480.0345
1499.4846
1599.4963
1622.3164
1638.4666
3014.5119
3024.5685
3121.7192
3143.1575
3148.1218
3151.9836
3163.4818
3181.3696
3443.0506
3581.9715
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5574
-2.0134
-0.2334
3.2633
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.9854
-83.4657
-85.2138
10.1840
3.8245
1.5245
Report data
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