GENERAL INFO

Title: 000007470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4383
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: -459.534632504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4467 -1.3446 0.0619 2.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7564 -56.4240 -61.0135 6.6588 0.2031 -0.0292

JOB |

Energies

Energy Value Units
SCF Done: -459.534634790 Eh
Zero-point correction 0.139371 Eh
Thermal correction to Energy 0.148620 Eh
Thermal correction to Enthalpy 0.149564 Eh
Thermal correction to Gibbs Free Energy 0.103206 Eh
Sum of electronic and zero-point Energies -459.395263 Eh
Sum of electronic and thermal Energies -459.386015 Eh
Sum of electronic and thermal Enthalpies -459.385071 Eh
Sum of electronic and thermal Free Energies -459.431429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4254 -1.3823 0.0683 2.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4965 -56.6950 -61.0123 6.5952 0.2305 -0.0180

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