GENERAL INFO

Title: 000085677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -467.621028615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1704 -0.6525 -1.5515 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5872 -70.3668 -71.7484 4.1941 7.7742 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -467.621027362 Eh
Zero-point correction 0.276996 Eh
Thermal correction to Energy 0.291801 Eh
Thermal correction to Enthalpy 0.292745 Eh
Thermal correction to Gibbs Free Energy 0.234686 Eh
Sum of electronic and zero-point Energies -467.344031 Eh
Sum of electronic and thermal Energies -467.329226 Eh
Sum of electronic and thermal Enthalpies -467.328282 Eh
Sum of electronic and thermal Free Energies -467.386342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 -0.6528 1.5502 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5116 -70.2491 -71.8404 -4.1933 7.6730 0.0811

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