GENERAL INFO

Title: 000090245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.688100786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 -1.9132 -0.0020 3.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5810 -59.3779 -60.2319 3.7226 0.0040 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -460.688105477 Eh
Zero-point correction 0.159654 Eh
Thermal correction to Energy 0.169400 Eh
Thermal correction to Enthalpy 0.170344 Eh
Thermal correction to Gibbs Free Energy 0.123674 Eh
Sum of electronic and zero-point Energies -460.528452 Eh
Sum of electronic and thermal Energies -460.518706 Eh
Sum of electronic and thermal Enthalpies -460.517761 Eh
Sum of electronic and thermal Free Energies -460.564432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4773 -1.9906 -0.0004 3.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8749 -59.4891 -60.2322 3.2428 0.0036 0.0028

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