GENERAL INFO

Title: 000007150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -459.516630043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6804 -1.8239 -0.0002 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2748 -57.2859 -60.9286 -5.5254 0.0010 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -459.516629276 Eh
Zero-point correction 0.139882 Eh
Thermal correction to Energy 0.148973 Eh
Thermal correction to Enthalpy 0.149917 Eh
Thermal correction to Gibbs Free Energy 0.105086 Eh
Sum of electronic and zero-point Energies -459.376747 Eh
Sum of electronic and thermal Energies -459.367656 Eh
Sum of electronic and thermal Enthalpies -459.366712 Eh
Sum of electronic and thermal Free Energies -459.411543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 -1.8334 -0.0002 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9498 -57.5484 -60.9287 -5.1190 0.0012 0.0009

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