GENERAL INFO

Title: 000077864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53548
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: -537.981108962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3768 0.1004 0.0189 1.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0372 -79.3341 -70.7243 -13.0624 -1.0209 3.8757

JOB |

Energies

Energy Value Units
SCF Done: -537.981055916 Eh
Zero-point correction 0.193910 Eh
Thermal correction to Energy 0.205833 Eh
Thermal correction to Enthalpy 0.206777 Eh
Thermal correction to Gibbs Free Energy 0.155710 Eh
Sum of electronic and zero-point Energies -537.787146 Eh
Sum of electronic and thermal Energies -537.775223 Eh
Sum of electronic and thermal Enthalpies -537.774279 Eh
Sum of electronic and thermal Free Energies -537.825346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3657 0.2008 -0.0260 1.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4479 -81.5872 -70.3570 12.3701 -1.9715 -3.2598

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