GENERAL INFO

Title: 000294649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186077
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: -616.539911844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9485 0.8910 -0.1428 1.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7991 -81.3689 -85.6682 -0.6449 -2.1028 -1.3922

JOB |

Energies

Energy Value Units
SCF Done: -616.539916258 Eh
Zero-point correction 0.250351 Eh
Thermal correction to Energy 0.264431 Eh
Thermal correction to Enthalpy 0.265375 Eh
Thermal correction to Gibbs Free Energy 0.207873 Eh
Sum of electronic and zero-point Energies -616.289565 Eh
Sum of electronic and thermal Energies -616.275486 Eh
Sum of electronic and thermal Enthalpies -616.274542 Eh
Sum of electronic and thermal Free Energies -616.332043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9413 -0.9040 0.1017 1.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9869 -81.1979 -85.7803 0.5639 2.1950 -1.1577

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