GENERAL INFO

Title: 000114531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.507317271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0179 0.3020 0.1763 1.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5856 -83.1933 -82.8478 1.5177 0.5266 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -616.507293704 Eh
Zero-point correction 0.253733 Eh
Thermal correction to Energy 0.266881 Eh
Thermal correction to Enthalpy 0.267826 Eh
Thermal correction to Gibbs Free Energy 0.212899 Eh
Sum of electronic and zero-point Energies -616.253561 Eh
Sum of electronic and thermal Energies -616.240412 Eh
Sum of electronic and thermal Enthalpies -616.239468 Eh
Sum of electronic and thermal Free Energies -616.294394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 0.2978 -0.1493 1.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7413 -83.1746 -82.9041 -1.2824 0.4677 -0.3959

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