GENERAL INFO

Title: 000000323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -496.375757973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5928 -3.1963 -0.0001 5.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4889 -55.7778 -65.9591 9.0335 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -496.375757888 Eh
Zero-point correction 0.124217 Eh
Thermal correction to Energy 0.132142 Eh
Thermal correction to Enthalpy 0.133086 Eh
Thermal correction to Gibbs Free Energy 0.091349 Eh
Sum of electronic and zero-point Energies -496.251541 Eh
Sum of electronic and thermal Energies -496.243616 Eh
Sum of electronic and thermal Enthalpies -496.242672 Eh
Sum of electronic and thermal Free Energies -496.284408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6215 3.1545 0.0001 5.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4310 -55.5668 -65.9592 -8.8153 0.0002 0.0000

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