GENERAL INFO

Title: 000066743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39161
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: -538.030850702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 -2.2245 0.0651 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7627 -72.1900 -73.2395 4.4518 0.2558 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -538.030854903 Eh
Zero-point correction 0.194711 Eh
Thermal correction to Energy 0.206134 Eh
Thermal correction to Enthalpy 0.207078 Eh
Thermal correction to Gibbs Free Energy 0.156506 Eh
Sum of electronic and zero-point Energies -537.836144 Eh
Sum of electronic and thermal Energies -537.824721 Eh
Sum of electronic and thermal Enthalpies -537.823777 Eh
Sum of electronic and thermal Free Energies -537.874349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 -2.2334 0.0679 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4858 -72.5274 -73.2385 4.0986 0.2863 -0.0456

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