GENERAL INFO

Title: 000266996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165470
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: -465.234742351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3502 1.1922 0.7084 1.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4027 -68.9213 -67.1415 -0.9660 -1.7880 -1.0633

JOB |

Energies

Energy Value Units
SCF Done: -465.234730772 Eh
Zero-point correction 0.239629 Eh
Thermal correction to Energy 0.249759 Eh
Thermal correction to Enthalpy 0.250703 Eh
Thermal correction to Gibbs Free Energy 0.204564 Eh
Sum of electronic and zero-point Energies -464.995102 Eh
Sum of electronic and thermal Energies -464.984972 Eh
Sum of electronic and thermal Enthalpies -464.984028 Eh
Sum of electronic and thermal Free Energies -465.030167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 1.1818 0.7253 1.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3785 -68.8836 -67.2637 -0.9529 -1.7430 -1.1334

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