GENERAL INFO

Title: 000292836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O2
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: -855.592231027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3165 0.2259 -1.4342 1.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5480 -123.3184 -128.4016 -2.3863 5.4046 2.5949

JOB |

Energies

Energy Value Units
SCF Done: -855.592237164 Eh
Zero-point correction 0.482957 Eh
Thermal correction to Energy 0.509060 Eh
Thermal correction to Enthalpy 0.510004 Eh
Thermal correction to Gibbs Free Energy 0.421255 Eh
Sum of electronic and zero-point Energies -855.109280 Eh
Sum of electronic and thermal Energies -855.083177 Eh
Sum of electronic and thermal Enthalpies -855.082233 Eh
Sum of electronic and thermal Free Energies -855.170983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 -0.1586 -1.4425 1.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3717 -123.1789 -128.5875 -2.2163 -5.7098 -2.4926

Report data Creative Commons License
This HTML file Creative Commons License