GENERAL INFO

Title: 000075740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 O 1
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: -421.144721591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9692 1.8371 0.1634 5.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6193 -50.7219 -60.5971 8.9596 0.4040 -0.3506

JOB |

Energies

Energy Value Units
SCF Done: -421.144722517 Eh
Zero-point correction 0.117024 Eh
Thermal correction to Energy 0.125766 Eh
Thermal correction to Enthalpy 0.126711 Eh
Thermal correction to Gibbs Free Energy 0.082100 Eh
Sum of electronic and zero-point Energies -421.027698 Eh
Sum of electronic and thermal Energies -421.018956 Eh
Sum of electronic and thermal Enthalpies -421.018012 Eh
Sum of electronic and thermal Free Energies -421.062623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9910 -1.7847 0.0062 5.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5817 -50.4774 -60.5750 8.6936 -0.0236 0.0026

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