GENERAL INFO

Title: 000252695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.192886675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1641 -0.5188 2.6191 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1154 -88.6888 -104.8458 4.4764 -0.9915 -2.1476

JOB |

Energies

Energy Value Units
SCF Done: -696.192882342 Eh
Zero-point correction 0.326850 Eh
Thermal correction to Energy 0.345659 Eh
Thermal correction to Enthalpy 0.346603 Eh
Thermal correction to Gibbs Free Energy 0.281668 Eh
Sum of electronic and zero-point Energies -695.866033 Eh
Sum of electronic and thermal Energies -695.847223 Eh
Sum of electronic and thermal Enthalpies -695.846279 Eh
Sum of electronic and thermal Free Energies -695.911214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0652 -0.6026 2.6432 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9638 -88.8085 -104.9910 4.4783 -0.1592 -1.4699

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