GENERAL INFO

Title: 000265234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166779
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: -855.602224625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0135 0.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6235 -136.5130 -122.9229 -34.6647 0.6766 -0.1319

JOB |

Energies

Energy Value Units
SCF Done: -855.602221196 Eh
Zero-point correction 0.481772 Eh
Thermal correction to Energy 0.508435 Eh
Thermal correction to Enthalpy 0.509379 Eh
Thermal correction to Gibbs Free Energy 0.417968 Eh
Sum of electronic and zero-point Energies -855.120450 Eh
Sum of electronic and thermal Energies -855.093787 Eh
Sum of electronic and thermal Enthalpies -855.092842 Eh
Sum of electronic and thermal Free Energies -855.184253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0135 0.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6988 -136.4385 -122.9221 -34.6748 0.8080 -0.0832

Report data Creative Commons License
This HTML file Creative Commons License