GENERAL INFO

Title: 000061228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44970
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: -459.467309805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6006 1.1409 -0.1407 5.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2486 -50.7846 -61.2117 2.1182 -0.6622 -0.6410

JOB |

Energies

Energy Value Units
SCF Done: -459.467310038 Eh
Zero-point correction 0.137676 Eh
Thermal correction to Energy 0.147051 Eh
Thermal correction to Enthalpy 0.147995 Eh
Thermal correction to Gibbs Free Energy 0.102660 Eh
Sum of electronic and zero-point Energies -459.329634 Eh
Sum of electronic and thermal Energies -459.320259 Eh
Sum of electronic and thermal Enthalpies -459.319315 Eh
Sum of electronic and thermal Free Energies -459.364650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6081 -1.1128 0.0072 5.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5960 -50.6304 -61.2401 1.7503 -0.0029 0.0006

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