GENERAL INFO

Title: 000038190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.475020516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3770 0.0519 0.5523 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4602 -120.4450 -117.8224 6.2763 -4.4059 -1.6693

JOB |

Energies

Energy Value Units
SCF Done: -817.474944710 Eh
Zero-point correction 0.477404 Eh
Thermal correction to Energy 0.501814 Eh
Thermal correction to Enthalpy 0.502758 Eh
Thermal correction to Gibbs Free Energy 0.418373 Eh
Sum of electronic and zero-point Energies -816.997541 Eh
Sum of electronic and thermal Energies -816.973131 Eh
Sum of electronic and thermal Enthalpies -816.972186 Eh
Sum of electronic and thermal Free Energies -817.056572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3765 -0.0760 0.5514 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0532 -120.5795 -117.6849 6.0648 4.7564 1.5476

Report data Creative Commons License
This HTML file Creative Commons License