GENERAL INFO

Title: 000077179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48220
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: -421.143315501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9808 3.2122 0.0018 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1601 -54.5736 -60.7695 9.7650 0.0072 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -421.143315866 Eh
Zero-point correction 0.116590 Eh
Thermal correction to Energy 0.125066 Eh
Thermal correction to Enthalpy 0.126010 Eh
Thermal correction to Gibbs Free Energy 0.082810 Eh
Sum of electronic and zero-point Energies -421.026726 Eh
Sum of electronic and thermal Energies -421.018250 Eh
Sum of electronic and thermal Enthalpies -421.017306 Eh
Sum of electronic and thermal Free Energies -421.060506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9736 -3.2166 0.0023 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2573 -54.5964 -60.7695 9.8567 -0.0099 -0.0047

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