GENERAL INFO

Title: 000275717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173462
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: -581.815632098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3961 -1.3044 -0.4825 1.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4347 -84.6120 -86.4321 -5.9073 -0.8706 -0.6427

JOB |

Energies

Energy Value Units
SCF Done: -581.815638255 Eh
Zero-point correction 0.294809 Eh
Thermal correction to Energy 0.310567 Eh
Thermal correction to Enthalpy 0.311511 Eh
Thermal correction to Gibbs Free Energy 0.252498 Eh
Sum of electronic and zero-point Energies -581.520830 Eh
Sum of electronic and thermal Energies -581.505071 Eh
Sum of electronic and thermal Enthalpies -581.504127 Eh
Sum of electronic and thermal Free Energies -581.563140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3928 -1.3202 -0.4482 1.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4149 -84.6992 -86.4029 -5.9501 -0.7166 -0.7149

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