GENERAL INFO

Title: 000229659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.027911532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3143 -0.5302 1.6385 2.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7120 -84.4816 -82.8341 -1.0974 2.1595 -0.7695

JOB |

Energies

Energy Value Units
SCF Done: -582.027912101 Eh
Zero-point correction 0.312185 Eh
Thermal correction to Energy 0.326844 Eh
Thermal correction to Enthalpy 0.327788 Eh
Thermal correction to Gibbs Free Energy 0.270830 Eh
Sum of electronic and zero-point Energies -581.715727 Eh
Sum of electronic and thermal Energies -581.701068 Eh
Sum of electronic and thermal Enthalpies -581.700124 Eh
Sum of electronic and thermal Free Energies -581.757082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2962 0.0306 -1.7362 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6821 -84.7838 -82.4234 0.0765 -2.5556 -0.0272

Report data Creative Commons License
This HTML file Creative Commons License