GENERAL INFO

Title: 000107514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84975
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: -465.224714360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2849 1.8896 1.6245 3.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4776 -69.6642 -66.2802 -5.8218 -3.4169 -2.3487

JOB |

Energies

Energy Value Units
SCF Done: -465.224763280 Eh
Zero-point correction 0.234966 Eh
Thermal correction to Energy 0.246766 Eh
Thermal correction to Enthalpy 0.247710 Eh
Thermal correction to Gibbs Free Energy 0.198047 Eh
Sum of electronic and zero-point Energies -464.989797 Eh
Sum of electronic and thermal Energies -464.977997 Eh
Sum of electronic and thermal Enthalpies -464.977053 Eh
Sum of electronic and thermal Free Energies -465.026716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1716 -2.0598 -1.5727 3.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8587 -70.4611 -66.0206 6.0646 3.0398 -2.3432

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