GENERAL INFO

Title: 000219502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O
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: -508.083351030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2041 -0.9672 -0.9509 1.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5706 -79.1596 -80.7735 -0.3509 -2.9416 -2.1900

JOB |

Energies

Energy Value Units
SCF Done: -508.083380311 Eh
Zero-point correction 0.328297 Eh
Thermal correction to Energy 0.344512 Eh
Thermal correction to Enthalpy 0.345456 Eh
Thermal correction to Gibbs Free Energy 0.286221 Eh
Sum of electronic and zero-point Energies -507.755084 Eh
Sum of electronic and thermal Energies -507.738868 Eh
Sum of electronic and thermal Enthalpies -507.737924 Eh
Sum of electronic and thermal Free Energies -507.797159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1872 1.0203 -0.9157 1.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4968 -79.4428 -80.6527 -0.5069 2.9085 2.3072

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