GENERAL INFO

Title: 000007041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -535.812674022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7012 -2.5746 -0.0006 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5282 -65.1995 -68.2432 -4.5916 0.0020 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -535.812677619 Eh
Zero-point correction 0.165378 Eh
Thermal correction to Energy 0.176316 Eh
Thermal correction to Enthalpy 0.177260 Eh
Thermal correction to Gibbs Free Energy 0.129068 Eh
Sum of electronic and zero-point Energies -535.647299 Eh
Sum of electronic and thermal Energies -535.636362 Eh
Sum of electronic and thermal Enthalpies -535.635417 Eh
Sum of electronic and thermal Free Energies -535.683609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6663 2.5973 0.0006 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4420 -65.3983 -68.2432 4.3215 -0.0020 0.0001

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