GENERAL INFO

Title: 000143253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75745
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: -617.690164074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4319 -2.8047 0.0900 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1118 -72.0574 -85.2628 -2.6582 1.5708 -0.1839

JOB |

Energies

Energy Value Units
SCF Done: -617.690160129 Eh
Zero-point correction 0.271869 Eh
Thermal correction to Energy 0.287792 Eh
Thermal correction to Enthalpy 0.288736 Eh
Thermal correction to Gibbs Free Energy 0.227835 Eh
Sum of electronic and zero-point Energies -617.418291 Eh
Sum of electronic and thermal Energies -617.402368 Eh
Sum of electronic and thermal Enthalpies -617.401424 Eh
Sum of electronic and thermal Free Energies -617.462325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 -3.0973 0.0835 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6527 -74.8757 -85.4696 -7.2807 1.6127 0.5779

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