GENERAL INFO

Title: 000012189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6575
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: -535.824878578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.9025 -0.0014 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6461 -71.3074 -65.7654 -0.0007 -0.0128 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -535.824878578 Eh
Zero-point correction 0.160873 Eh
Thermal correction to Energy 0.172742 Eh
Thermal correction to Enthalpy 0.173686 Eh
Thermal correction to Gibbs Free Energy 0.122260 Eh
Sum of electronic and zero-point Energies -535.664005 Eh
Sum of electronic and thermal Energies -535.652137 Eh
Sum of electronic and thermal Enthalpies -535.651193 Eh
Sum of electronic and thermal Free Energies -535.702618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9025 0.0000 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6461 -71.3816 -65.7654 0.0000 -0.0101 0.0001

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