GENERAL INFO

Title: 000006693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -685.722255411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4758 0.0004 0.0002 8.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8673 -79.6731 -86.4446 -0.0008 -0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -685.722255410 Eh
Zero-point correction 0.146432 Eh
Thermal correction to Energy 0.156853 Eh
Thermal correction to Enthalpy 0.157797 Eh
Thermal correction to Gibbs Free Energy 0.110179 Eh
Sum of electronic and zero-point Energies -685.575823 Eh
Sum of electronic and thermal Energies -685.565403 Eh
Sum of electronic and thermal Enthalpies -685.564459 Eh
Sum of electronic and thermal Free Energies -685.612077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4758 -0.0001 0.0002 8.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1842 -79.6731 -86.4446 -0.0002 -0.0002 -0.0012

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