GENERAL INFO

Title: 000239096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144970
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: -465.248035938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5685 3.3788 0.9140 4.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5668 -70.6711 -67.3356 10.3744 0.9260 -1.0435

JOB |

Energies

Energy Value Units
SCF Done: -465.248060919 Eh
Zero-point correction 0.235884 Eh
Thermal correction to Energy 0.247632 Eh
Thermal correction to Enthalpy 0.248576 Eh
Thermal correction to Gibbs Free Energy 0.198159 Eh
Sum of electronic and zero-point Energies -465.012177 Eh
Sum of electronic and thermal Energies -465.000429 Eh
Sum of electronic and thermal Enthalpies -464.999485 Eh
Sum of electronic and thermal Free Energies -465.049902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3681 -3.5781 0.9165 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8811 -72.1104 -67.2491 10.8965 -0.7298 1.0770

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