GENERAL INFO

Title: 000296356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.813911573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4155 0.0347 1.0356 1.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5525 -90.7037 -78.5673 -0.4060 -6.1082 0.7322

JOB |

Energies

Energy Value Units
SCF Done: -581.813908817 Eh
Zero-point correction 0.295282 Eh
Thermal correction to Energy 0.310451 Eh
Thermal correction to Enthalpy 0.311395 Eh
Thermal correction to Gibbs Free Energy 0.253725 Eh
Sum of electronic and zero-point Energies -581.518627 Eh
Sum of electronic and thermal Energies -581.503458 Eh
Sum of electronic and thermal Enthalpies -581.502514 Eh
Sum of electronic and thermal Free Energies -581.560184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 -0.1553 -1.0180 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7818 -90.4821 -78.5921 -0.9239 -6.0335 1.7950

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