GENERAL INFO

Title: 000229114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141828
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: -616.495327105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4876 -0.3701 1.3829 2.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8634 -81.6673 -86.2894 1.1126 6.0432 -4.6324

JOB |

Energies

Energy Value Units
SCF Done: -616.495332384 Eh
Zero-point correction 0.254458 Eh
Thermal correction to Energy 0.267240 Eh
Thermal correction to Enthalpy 0.268184 Eh
Thermal correction to Gibbs Free Energy 0.212943 Eh
Sum of electronic and zero-point Energies -616.240875 Eh
Sum of electronic and thermal Energies -616.228093 Eh
Sum of electronic and thermal Enthalpies -616.227149 Eh
Sum of electronic and thermal Free Energies -616.282389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5123 -0.2536 1.3647 2.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6886 -82.1436 -85.9357 1.6457 5.4705 -4.8196

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