GENERAL INFO

Title: 000008434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.920078674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9186 -0.5666 0.0006 1.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8154 -72.2683 -72.4881 13.1666 0.0002 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -573.920089190 Eh
Zero-point correction 0.171385 Eh
Thermal correction to Energy 0.182955 Eh
Thermal correction to Enthalpy 0.183899 Eh
Thermal correction to Gibbs Free Energy 0.133169 Eh
Sum of electronic and zero-point Energies -573.748705 Eh
Sum of electronic and thermal Energies -573.737135 Eh
Sum of electronic and thermal Enthalpies -573.736190 Eh
Sum of electronic and thermal Free Energies -573.786920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9065 -0.5857 0.0004 1.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0822 -72.8558 -72.4883 12.6758 0.0024 0.0009

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