GENERAL INFO

Title: 000139482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
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: -534.645522199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 -0.0005 0.3047 0.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4829 -55.7940 -73.1082 -0.0027 0.7239 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -534.645524713 Eh
Zero-point correction 0.142882 Eh
Thermal correction to Energy 0.152401 Eh
Thermal correction to Enthalpy 0.153346 Eh
Thermal correction to Gibbs Free Energy 0.106864 Eh
Sum of electronic and zero-point Energies -534.502642 Eh
Sum of electronic and thermal Energies -534.493123 Eh
Sum of electronic and thermal Enthalpies -534.492179 Eh
Sum of electronic and thermal Free Energies -534.538660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1140 0.0005 0.3034 0.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5057 -55.7940 -73.1532 -0.0023 -0.3340 -0.0118

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