GENERAL INFO

Title: 000250171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O
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: -538.973602891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3913 4.6614 0.0006 4.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3996 -84.3196 -79.3692 1.6152 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -538.973622475 Eh
Zero-point correction 0.203101 Eh
Thermal correction to Energy 0.214335 Eh
Thermal correction to Enthalpy 0.215279 Eh
Thermal correction to Gibbs Free Energy 0.166562 Eh
Sum of electronic and zero-point Energies -538.770522 Eh
Sum of electronic and thermal Energies -538.759288 Eh
Sum of electronic and thermal Enthalpies -538.758343 Eh
Sum of electronic and thermal Free Energies -538.807060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4802 -4.1853 -0.0003 4.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7238 -82.7050 -79.3689 6.5356 0.0007 -0.0017

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