GENERAL INFO

Title: 000007149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3028
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: -460.680916988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1500 0.1936 1.4223 2.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6401 -60.9988 -60.8737 -2.6010 6.6807 8.1872

JOB |

Energies

Energy Value Units
SCF Done: -460.680909576 Eh
Zero-point correction 0.161622 Eh
Thermal correction to Energy 0.171371 Eh
Thermal correction to Enthalpy 0.172315 Eh
Thermal correction to Gibbs Free Energy 0.125792 Eh
Sum of electronic and zero-point Energies -460.519287 Eh
Sum of electronic and thermal Energies -460.509539 Eh
Sum of electronic and thermal Enthalpies -460.508595 Eh
Sum of electronic and thermal Free Energies -460.555118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1871 -0.1818 -1.3667 2.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2243 -60.0664 -61.9324 2.7206 -6.4931 7.9575

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