GENERAL INFO

Title: 000057050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2
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: -926.915170618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7185 0.7761 -5.2267 5.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6421 -124.6608 -138.3468 17.6914 7.3726 1.7200

JOB |

Energies

Energy Value Units
SCF Done: -926.915182314 Eh
Zero-point correction 0.411707 Eh
Thermal correction to Energy 0.431922 Eh
Thermal correction to Enthalpy 0.432866 Eh
Thermal correction to Gibbs Free Energy 0.365011 Eh
Sum of electronic and zero-point Energies -926.503475 Eh
Sum of electronic and thermal Energies -926.483260 Eh
Sum of electronic and thermal Enthalpies -926.482316 Eh
Sum of electronic and thermal Free Energies -926.550171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 -0.6938 5.2340 5.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5068 -125.0862 -138.6370 -18.4682 -7.6640 1.3745

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