GENERAL INFO

Title: 000222994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.250848270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1544 4.4561 -0.4634 4.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8187 -75.3772 -67.4887 10.6976 0.0670 0.6509

JOB |

Energies

Energy Value Units
SCF Done: -465.250850763 Eh
Zero-point correction 0.234867 Eh
Thermal correction to Energy 0.247000 Eh
Thermal correction to Enthalpy 0.247944 Eh
Thermal correction to Gibbs Free Energy 0.196968 Eh
Sum of electronic and zero-point Energies -465.015984 Eh
Sum of electronic and thermal Energies -465.003851 Eh
Sum of electronic and thermal Enthalpies -465.002907 Eh
Sum of electronic and thermal Free Energies -465.053883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9763 -4.5255 0.5706 4.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3663 -76.5577 -67.5269 -10.9419 0.1863 0.9901

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