GENERAL INFO

Title: 000179379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -457.346957040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0160 -1.8774 0.0000 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1418 -50.0161 -53.1155 -3.2783 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -457.346957031 Eh
Zero-point correction 0.109293 Eh
Thermal correction to Energy 0.117670 Eh
Thermal correction to Enthalpy 0.118614 Eh
Thermal correction to Gibbs Free Energy 0.075710 Eh
Sum of electronic and zero-point Energies -457.237664 Eh
Sum of electronic and thermal Energies -457.229287 Eh
Sum of electronic and thermal Enthalpies -457.228343 Eh
Sum of electronic and thermal Free Energies -457.271247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0173 -1.8761 0.0000 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1729 -50.1378 -53.1155 3.3604 0.0002 -0.0006

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