GENERAL INFO

Title: 000032601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19479
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: -616.528868269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 -0.5371 1.2828 1.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4932 -79.2983 -85.3036 -2.2110 -0.8760 3.2779

JOB |

Energies

Energy Value Units
SCF Done: -616.528815829 Eh
Zero-point correction 0.251512 Eh
Thermal correction to Energy 0.266010 Eh
Thermal correction to Enthalpy 0.266954 Eh
Thermal correction to Gibbs Free Energy 0.208079 Eh
Sum of electronic and zero-point Energies -616.277304 Eh
Sum of electronic and thermal Energies -616.262806 Eh
Sum of electronic and thermal Enthalpies -616.261862 Eh
Sum of electronic and thermal Free Energies -616.320737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2880 -0.6786 -1.1837 1.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3492 -79.4207 -84.1563 1.9389 -0.0532 -3.9073

Report data Creative Commons License
This HTML file Creative Commons License