GENERAL INFO

Title: 000008797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.768804525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6067 -0.0007 -1.5961 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5452 -57.6102 -73.6405 -0.0038 -5.6880 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -498.768805354 Eh
Zero-point correction 0.165260 Eh
Thermal correction to Energy 0.174792 Eh
Thermal correction to Enthalpy 0.175737 Eh
Thermal correction to Gibbs Free Energy 0.129483 Eh
Sum of electronic and zero-point Energies -498.603545 Eh
Sum of electronic and thermal Energies -498.594013 Eh
Sum of electronic and thermal Enthalpies -498.593069 Eh
Sum of electronic and thermal Free Energies -498.639322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5981 0.0026 -1.5993 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4089 -57.6100 -73.5251 0.0089 -5.4234 -0.0007

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