GENERAL INFO

Title: 000231047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140391
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: -581.791810867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5857 -0.9915 0.0486 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3095 -87.3114 -85.6868 -3.4562 1.2492 1.5666

JOB |

Energies

Energy Value Units
SCF Done: -581.791804397 Eh
Zero-point correction 0.299691 Eh
Thermal correction to Energy 0.313080 Eh
Thermal correction to Enthalpy 0.314024 Eh
Thermal correction to Gibbs Free Energy 0.261262 Eh
Sum of electronic and zero-point Energies -581.492113 Eh
Sum of electronic and thermal Energies -581.478724 Eh
Sum of electronic and thermal Enthalpies -581.477780 Eh
Sum of electronic and thermal Free Energies -581.530543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5806 -1.0006 0.0170 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4116 -87.4162 -85.6114 -3.4969 1.2428 1.5135

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