GENERAL INFO

Title: 000285597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179148
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: -538.994884628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6612 2.4325 -0.2068 4.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4074 -70.0617 -76.8585 -7.2110 0.6554 -1.1583

JOB |

Energies

Energy Value Units
SCF Done: -538.994910469 Eh
Zero-point correction 0.206389 Eh
Thermal correction to Energy 0.216275 Eh
Thermal correction to Enthalpy 0.217219 Eh
Thermal correction to Gibbs Free Energy 0.171277 Eh
Sum of electronic and zero-point Energies -538.788522 Eh
Sum of electronic and thermal Energies -538.778636 Eh
Sum of electronic and thermal Enthalpies -538.777691 Eh
Sum of electronic and thermal Free Energies -538.823633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7906 -2.2281 -0.1750 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1010 -69.6431 -76.8362 -6.7395 -0.4728 1.2979

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