GENERAL INFO

Title: 000249050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.916463526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9770 5.4019 1.2234 6.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3748 -133.9799 -131.8678 -1.5605 16.1758 -3.0955

JOB |

Energies

Energy Value Units
SCF Done: -926.916491089 Eh
Zero-point correction 0.409600 Eh
Thermal correction to Energy 0.430432 Eh
Thermal correction to Enthalpy 0.431376 Eh
Thermal correction to Gibbs Free Energy 0.361171 Eh
Sum of electronic and zero-point Energies -926.506891 Eh
Sum of electronic and thermal Energies -926.486060 Eh
Sum of electronic and thermal Enthalpies -926.485115 Eh
Sum of electronic and thermal Free Energies -926.555320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9185 5.4271 1.2992 6.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7306 -133.7350 -132.6513 -1.4118 16.9631 -3.1213

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