GENERAL INFO

Title: 000183549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
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: -1079.55942863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5062 -0.9267 -0.1399 4.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0526 -144.0747 -144.9083 4.3603 10.6819 9.0157

JOB |

Energies

Energy Value Units
SCF Done: -1079.55942114 Eh
Zero-point correction 0.462786 Eh
Thermal correction to Energy 0.487534 Eh
Thermal correction to Enthalpy 0.488478 Eh
Thermal correction to Gibbs Free Energy 0.408476 Eh
Sum of electronic and zero-point Energies -1079.096635 Eh
Sum of electronic and thermal Energies -1079.071887 Eh
Sum of electronic and thermal Enthalpies -1079.070943 Eh
Sum of electronic and thermal Free Energies -1079.150945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5084 0.9224 0.0919 4.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0381 -144.1816 -144.7129 -4.6159 -9.7756 9.0820

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