GENERAL INFO

Title: 000176729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 2
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: -853.183668426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 0.3608 0.1519 1.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9089 -121.0271 -122.6328 5.2838 -3.0255 3.3128

JOB |

Energies

Energy Value Units
SCF Done: -853.183678757 Eh
Zero-point correction 0.440737 Eh
Thermal correction to Energy 0.464106 Eh
Thermal correction to Enthalpy 0.465051 Eh
Thermal correction to Gibbs Free Energy 0.383887 Eh
Sum of electronic and zero-point Energies -852.742942 Eh
Sum of electronic and thermal Energies -852.719572 Eh
Sum of electronic and thermal Enthalpies -852.718628 Eh
Sum of electronic and thermal Free Energies -852.799792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 -0.2817 -0.1859 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9832 -120.6795 -122.3265 -5.4618 2.9758 3.1121

Report data Creative Commons License
This HTML file Creative Commons License