GENERAL INFO

Title: 000244616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.259785657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0388 -1.1604 -0.1693 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8443 -101.4183 -112.5389 7.6228 1.5061 0.3407

JOB |

Energies

Energy Value Units
SCF Done: -845.259804194 Eh
Zero-point correction 0.315255 Eh
Thermal correction to Energy 0.333162 Eh
Thermal correction to Enthalpy 0.334106 Eh
Thermal correction to Gibbs Free Energy 0.268249 Eh
Sum of electronic and zero-point Energies -844.944549 Eh
Sum of electronic and thermal Energies -844.926642 Eh
Sum of electronic and thermal Enthalpies -844.925698 Eh
Sum of electronic and thermal Free Energies -844.991555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 -1.1705 0.0720 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1918 -101.5117 -112.0823 8.1867 -1.9378 -2.5782

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