GENERAL INFO

Title: 000078514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.976272689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2432 -2.2062 -0.5653 3.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9516 -72.6349 -72.9119 2.7487 0.8328 1.7229

JOB |

Energies

Energy Value Units
SCF Done: -537.976220870 Eh
Zero-point correction 0.193899 Eh
Thermal correction to Energy 0.205889 Eh
Thermal correction to Enthalpy 0.206833 Eh
Thermal correction to Gibbs Free Energy 0.154774 Eh
Sum of electronic and zero-point Energies -537.782322 Eh
Sum of electronic and thermal Energies -537.770332 Eh
Sum of electronic and thermal Enthalpies -537.769388 Eh
Sum of electronic and thermal Free Energies -537.821447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3301 -2.1203 0.5433 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7448 -70.9013 -74.2100 3.3504 -0.1691 0.9103

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