GENERAL INFO

Title: 000085824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.249702893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8591 3.3983 -0.0096 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0832 -71.3060 -67.2516 -2.7116 1.8349 0.0834

JOB |

Energies

Energy Value Units
SCF Done: -465.249598506 Eh
Zero-point correction 0.234634 Eh
Thermal correction to Energy 0.247253 Eh
Thermal correction to Enthalpy 0.248197 Eh
Thermal correction to Gibbs Free Energy 0.193215 Eh
Sum of electronic and zero-point Energies -465.014965 Eh
Sum of electronic and thermal Energies -465.002346 Eh
Sum of electronic and thermal Enthalpies -465.001402 Eh
Sum of electronic and thermal Free Energies -465.056383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 3.3377 0.5143 3.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8012 -71.4239 -67.3765 2.4856 2.2387 -0.7919

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