GENERAL INFO

Title: 000277088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.160541355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1375 -1.3482 1.2090 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6320 -62.0516 -62.0137 4.9790 -3.3163 2.2827

JOB |

Energies

Energy Value Units
SCF Done: -427.160579914 Eh
Zero-point correction 0.232018 Eh
Thermal correction to Energy 0.242075 Eh
Thermal correction to Enthalpy 0.243019 Eh
Thermal correction to Gibbs Free Energy 0.197718 Eh
Sum of electronic and zero-point Energies -426.928562 Eh
Sum of electronic and thermal Energies -426.918505 Eh
Sum of electronic and thermal Enthalpies -426.917561 Eh
Sum of electronic and thermal Free Energies -426.962862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0654 1.4524 1.2138 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1909 -62.6006 -62.0445 5.2275 3.2270 -2.5234

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