GENERAL INFO

Title: 000148978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84386
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: -537.945113970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7249 -1.0169 1.4242 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3558 -59.2736 -71.5696 4.7975 0.5492 -3.2076

JOB |

Energies

Energy Value Units
SCF Done: -537.945135168 Eh
Zero-point correction 0.195209 Eh
Thermal correction to Energy 0.206668 Eh
Thermal correction to Enthalpy 0.207612 Eh
Thermal correction to Gibbs Free Energy 0.157014 Eh
Sum of electronic and zero-point Energies -537.749926 Eh
Sum of electronic and thermal Energies -537.738467 Eh
Sum of electronic and thermal Enthalpies -537.737523 Eh
Sum of electronic and thermal Free Energies -537.788121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3600 2.0851 1.1392 4.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0051 -57.9724 -72.1925 -1.0724 -1.2100 0.7521

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