GENERAL INFO

Title: 000252576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.784562368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3704 0.1564 0.1798 2.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8424 -76.9516 -74.0039 0.5319 2.1203 1.5034

JOB |

Energies

Energy Value Units
SCF Done: -542.784520674 Eh
Zero-point correction 0.283335 Eh
Thermal correction to Energy 0.297733 Eh
Thermal correction to Enthalpy 0.298677 Eh
Thermal correction to Gibbs Free Energy 0.243193 Eh
Sum of electronic and zero-point Energies -542.501186 Eh
Sum of electronic and thermal Energies -542.486788 Eh
Sum of electronic and thermal Enthalpies -542.485844 Eh
Sum of electronic and thermal Free Energies -542.541328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3757 -0.1125 0.1433 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8871 -76.7909 -74.0844 0.6907 -2.0944 -1.6758

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