GENERAL INFO

Title: 000002758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63
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: -466.452230709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 1.7766 0.0002 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9732 -71.3387 -68.6001 0.0894 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -466.452223483 Eh
Zero-point correction 0.259239 Eh
Thermal correction to Energy 0.269808 Eh
Thermal correction to Enthalpy 0.270752 Eh
Thermal correction to Gibbs Free Energy 0.224776 Eh
Sum of electronic and zero-point Energies -466.192984 Eh
Sum of electronic and thermal Energies -466.182416 Eh
Sum of electronic and thermal Enthalpies -466.181472 Eh
Sum of electronic and thermal Free Energies -466.227447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0612 1.7769 0.0005 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9735 -71.2774 -68.6001 -0.1364 -0.0001 -0.0008

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