GENERAL INFO

Title: 000233242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138876
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: -427.202906426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2250 -1.4592 2.4152 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4556 -62.3687 -64.4139 3.7971 -5.8843 1.5845

JOB |

Energies

Energy Value Units
SCF Done: -427.202903866 Eh
Zero-point correction 0.229264 Eh
Thermal correction to Energy 0.240958 Eh
Thermal correction to Enthalpy 0.241902 Eh
Thermal correction to Gibbs Free Energy 0.191352 Eh
Sum of electronic and zero-point Energies -426.973640 Eh
Sum of electronic and thermal Energies -426.961946 Eh
Sum of electronic and thermal Enthalpies -426.961002 Eh
Sum of electronic and thermal Free Energies -427.011552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9798 1.2067 -2.6545 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2466 -62.7091 -65.4538 -3.0917 6.1272 2.1807

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