GENERAL INFO

Title: 000001444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.23023708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2750 2.5447 -4.8197 5.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1685 -138.6970 -143.3154 2.8049 -4.6461 0.6098

JOB |

Energies

Energy Value Units
SCF Done: -1003.23020790 Eh
Zero-point correction 0.430838 Eh
Thermal correction to Energy 0.455227 Eh
Thermal correction to Enthalpy 0.456171 Eh
Thermal correction to Gibbs Free Energy 0.375269 Eh
Sum of electronic and zero-point Energies -1002.799370 Eh
Sum of electronic and thermal Energies -1002.774981 Eh
Sum of electronic and thermal Enthalpies -1002.774037 Eh
Sum of electronic and thermal Free Energies -1002.854939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 -1.7804 -5.1432 5.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7721 -137.7342 -143.5375 4.0492 5.2574 0.8928

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