GENERAL INFO

Title: 000261491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169147
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: -465.225956656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5549 -2.1450 0.6574 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3155 -70.5211 -67.2040 6.5821 -1.6872 0.8362

JOB |

Energies

Energy Value Units
SCF Done: -465.225886781 Eh
Zero-point correction 0.234240 Eh
Thermal correction to Energy 0.246166 Eh
Thermal correction to Enthalpy 0.247110 Eh
Thermal correction to Gibbs Free Energy 0.196813 Eh
Sum of electronic and zero-point Energies -464.991647 Eh
Sum of electronic and thermal Energies -464.979721 Eh
Sum of electronic and thermal Enthalpies -464.978777 Eh
Sum of electronic and thermal Free Energies -465.029074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5229 2.0010 1.0921 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2968 -69.7876 -68.2676 -6.0051 -3.5822 -1.9059

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