GENERAL INFO

Title: 000226332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146734
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: -845.289999166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0172 1.0185 2.6170 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3347 -111.8646 -106.5189 -3.2813 3.7970 1.2959

JOB |

Energies

Energy Value Units
SCF Done: -845.289963817 Eh
Zero-point correction 0.313566 Eh
Thermal correction to Energy 0.333385 Eh
Thermal correction to Enthalpy 0.334330 Eh
Thermal correction to Gibbs Free Energy 0.263330 Eh
Sum of electronic and zero-point Energies -844.976398 Eh
Sum of electronic and thermal Energies -844.956578 Eh
Sum of electronic and thermal Enthalpies -844.955634 Eh
Sum of electronic and thermal Free Energies -845.026633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0758 2.2782 -1.5675 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2594 -106.0321 -110.0004 5.3473 3.3682 -2.4116

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