GENERAL INFO

Title: 000068167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.363065765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5884 -0.4463 -1.0616 1.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3024 -112.6457 -129.4660 -2.7884 -1.5400 2.3459

JOB |

Energies

Energy Value Units
SCF Done: -854.363025420 Eh
Zero-point correction 0.461004 Eh
Thermal correction to Energy 0.486336 Eh
Thermal correction to Enthalpy 0.487280 Eh
Thermal correction to Gibbs Free Energy 0.401367 Eh
Sum of electronic and zero-point Energies -853.902022 Eh
Sum of electronic and thermal Energies -853.876689 Eh
Sum of electronic and thermal Enthalpies -853.875745 Eh
Sum of electronic and thermal Free Energies -853.961658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5308 -0.4697 -1.0818 1.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8081 -112.3336 -129.2612 -1.6894 -1.3751 2.9119

Report data Creative Commons License
This HTML file Creative Commons License