GENERAL INFO

Title: 000264825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.710749602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0123 0.0000 0.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9507 -79.7411 -82.5743 0.0001 -12.8955 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -617.710743151 Eh
Zero-point correction 0.276270 Eh
Thermal correction to Energy 0.289846 Eh
Thermal correction to Enthalpy 0.290791 Eh
Thermal correction to Gibbs Free Energy 0.234643 Eh
Sum of electronic and zero-point Energies -617.434473 Eh
Sum of electronic and thermal Energies -617.420897 Eh
Sum of electronic and thermal Enthalpies -617.419953 Eh
Sum of electronic and thermal Free Energies -617.476100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0123 0.0000 0.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0482 -79.7412 -82.4769 0.0000 -12.6919 0.0000

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