GENERAL INFO

Title: 000010106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.450595770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2861 1.1948 -1.1922 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9382 -69.6663 -69.6199 0.0972 -0.9089 1.3049

JOB |

Energies

Energy Value Units
SCF Done: -466.450538225 Eh
Zero-point correction 0.258684 Eh
Thermal correction to Energy 0.270416 Eh
Thermal correction to Enthalpy 0.271360 Eh
Thermal correction to Gibbs Free Energy 0.222146 Eh
Sum of electronic and zero-point Energies -466.191854 Eh
Sum of electronic and thermal Energies -466.180122 Eh
Sum of electronic and thermal Enthalpies -466.179178 Eh
Sum of electronic and thermal Free Energies -466.228392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2801 1.2919 1.0877 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9255 -69.8513 -69.4358 -0.2309 -0.9320 -1.2864

Report data Creative Commons License
This HTML file Creative Commons License