GENERAL INFO

Title: 000093696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.787601131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1511 -1.6187 1.5118 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2849 -80.7685 -87.9944 -5.0272 3.8613 -0.1882

JOB |

Energies

Energy Value Units
SCF Done: -581.787580442 Eh
Zero-point correction 0.294763 Eh
Thermal correction to Energy 0.310884 Eh
Thermal correction to Enthalpy 0.311828 Eh
Thermal correction to Gibbs Free Energy 0.250639 Eh
Sum of electronic and zero-point Energies -581.492818 Eh
Sum of electronic and thermal Energies -581.476697 Eh
Sum of electronic and thermal Enthalpies -581.475752 Eh
Sum of electronic and thermal Free Energies -581.536941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1661 1.5408 1.5418 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2157 -80.5861 -88.2004 -4.7647 -4.2826 0.0431

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