GENERAL INFO

Title: 000285922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178932
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: -845.276037632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9490 -0.2788 0.0410 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8236 -94.4826 -116.4279 7.5495 13.3376 -0.8923

JOB |

Energies

Energy Value Units
SCF Done: -845.275991580 Eh
Zero-point correction 0.313156 Eh
Thermal correction to Energy 0.333541 Eh
Thermal correction to Enthalpy 0.334486 Eh
Thermal correction to Gibbs Free Energy 0.261229 Eh
Sum of electronic and zero-point Energies -844.962836 Eh
Sum of electronic and thermal Energies -844.942450 Eh
Sum of electronic and thermal Enthalpies -844.941506 Eh
Sum of electronic and thermal Free Energies -845.014762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9225 -0.4815 -0.0781 2.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5118 -93.8314 -114.4478 9.1857 13.1584 -2.4157

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