GENERAL INFO

Title: 000091148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.682726369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9690 -1.0120 -0.7882 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5071 -72.6222 -76.4219 -1.0677 0.5739 -1.1356

JOB |

Energies

Energy Value Units
SCF Done: -505.682722047 Eh
Zero-point correction 0.284491 Eh
Thermal correction to Energy 0.298862 Eh
Thermal correction to Enthalpy 0.299806 Eh
Thermal correction to Gibbs Free Energy 0.242805 Eh
Sum of electronic and zero-point Energies -505.398231 Eh
Sum of electronic and thermal Energies -505.383861 Eh
Sum of electronic and thermal Enthalpies -505.382916 Eh
Sum of electronic and thermal Free Energies -505.439918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 -1.0390 -0.7632 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3526 -72.6627 -76.3187 -0.9445 0.7039 -1.2204

Report data Creative Commons License
This HTML file Creative Commons License