GENERAL INFO

Title: 000015071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8981
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: -616.539900816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9186 -1.4237 0.0187 1.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7488 -81.4028 -85.6889 0.3875 1.9361 0.9300

JOB |

Energies

Energy Value Units
SCF Done: -616.539908508 Eh
Zero-point correction 0.250405 Eh
Thermal correction to Energy 0.265384 Eh
Thermal correction to Enthalpy 0.266328 Eh
Thermal correction to Gibbs Free Energy 0.205771 Eh
Sum of electronic and zero-point Energies -616.289503 Eh
Sum of electronic and thermal Energies -616.274525 Eh
Sum of electronic and thermal Enthalpies -616.273581 Eh
Sum of electronic and thermal Free Energies -616.334138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 -1.4512 -0.0670 1.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9384 -81.4026 -85.7104 -0.3576 2.0444 -0.7056

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