GENERAL INFO

Title: 000009216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 2
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: -611.715538026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4562 -74.2491 -86.1101 0.0000 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -611.715538032 Eh
Zero-point correction 0.163938 Eh
Thermal correction to Energy 0.173898 Eh
Thermal correction to Enthalpy 0.174842 Eh
Thermal correction to Gibbs Free Energy 0.128154 Eh
Sum of electronic and zero-point Energies -611.551600 Eh
Sum of electronic and thermal Energies -611.541641 Eh
Sum of electronic and thermal Enthalpies -611.540696 Eh
Sum of electronic and thermal Free Energies -611.587384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4562 -74.2491 -86.1101 0.0001 0.0000 -0.0002

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