GENERAL INFO

Title: 000001285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1077.17468866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7427 2.1225 -0.3546 7.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8797 -136.5810 -136.9349 14.1067 3.8730 5.0113

JOB |

Energies

Energy Value Units
SCF Done: -1077.17470872 Eh
Zero-point correction 0.415015 Eh
Thermal correction to Energy 0.439559 Eh
Thermal correction to Enthalpy 0.440503 Eh
Thermal correction to Gibbs Free Energy 0.360817 Eh
Sum of electronic and zero-point Energies -1076.759694 Eh
Sum of electronic and thermal Energies -1076.735150 Eh
Sum of electronic and thermal Enthalpies -1076.734206 Eh
Sum of electronic and thermal Free Energies -1076.813892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8014 1.9315 -0.3302 7.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3314 -135.8226 -136.9571 13.0977 4.1750 4.9744

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