GENERAL INFO

Title: 000081844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -781.653155761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2675 3.0583 -0.2408 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5800 -128.8199 -119.8673 -28.1540 2.5127 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -781.653182851 Eh
Zero-point correction 0.500538 Eh
Thermal correction to Energy 0.526704 Eh
Thermal correction to Enthalpy 0.527648 Eh
Thermal correction to Gibbs Free Energy 0.438166 Eh
Sum of electronic and zero-point Energies -781.152645 Eh
Sum of electronic and thermal Energies -781.126479 Eh
Sum of electronic and thermal Enthalpies -781.125534 Eh
Sum of electronic and thermal Free Energies -781.215016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2566 -3.0563 0.2754 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4389 -129.0706 -119.8720 28.4840 -2.8685 0.1666

Report data Creative Commons License
This HTML file Creative Commons License