GENERAL INFO

Title: 000026447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16956
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: -466.453613924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 3.0856 -1.7278 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0612 -77.0470 -69.4488 0.3716 -0.6613 4.4801

JOB |

Energies

Energy Value Units
SCF Done: -466.453576306 Eh
Zero-point correction 0.258372 Eh
Thermal correction to Energy 0.270761 Eh
Thermal correction to Enthalpy 0.271705 Eh
Thermal correction to Gibbs Free Energy 0.219962 Eh
Sum of electronic and zero-point Energies -466.195204 Eh
Sum of electronic and thermal Energies -466.182815 Eh
Sum of electronic and thermal Enthalpies -466.181871 Eh
Sum of electronic and thermal Free Energies -466.233615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 -3.1012 1.7019 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1263 -77.3679 -69.2803 -0.8589 0.8787 4.3949

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