GENERAL INFO

Title: 000012841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.683555594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0144 3.0800 0.2827 3.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0846 -81.8698 -85.4016 14.4048 0.1234 1.4647

JOB |

Energies

Energy Value Units
SCF Done: -617.683553231 Eh
Zero-point correction 0.272160 Eh
Thermal correction to Energy 0.287495 Eh
Thermal correction to Enthalpy 0.288439 Eh
Thermal correction to Gibbs Free Energy 0.229608 Eh
Sum of electronic and zero-point Energies -617.411394 Eh
Sum of electronic and thermal Energies -617.396059 Eh
Sum of electronic and thermal Enthalpies -617.395115 Eh
Sum of electronic and thermal Free Energies -617.453946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0096 3.0856 0.2349 3.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0113 -82.0437 -85.4098 14.3958 -0.1871 1.6258

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