GENERAL INFO

Title: 000227868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.532778813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2907 -2.1002 0.0003 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4482 -84.7151 -86.2673 8.2271 -0.0020 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -616.532778534 Eh
Zero-point correction 0.250614 Eh
Thermal correction to Energy 0.265512 Eh
Thermal correction to Enthalpy 0.266456 Eh
Thermal correction to Gibbs Free Energy 0.207365 Eh
Sum of electronic and zero-point Energies -616.282164 Eh
Sum of electronic and thermal Energies -616.267266 Eh
Sum of electronic and thermal Enthalpies -616.266322 Eh
Sum of electronic and thermal Free Energies -616.325413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2808 -2.1063 0.0003 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3116 -85.1012 -86.2673 8.1952 -0.0020 -0.0014

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