GENERAL INFO

Title: 000191860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -925.672548236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1485 -1.6722 -0.8725 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7903 -124.3544 -134.6148 13.9684 -8.5749 -0.7257

JOB |

Energies

Energy Value Units
SCF Done: -925.672543765 Eh
Zero-point correction 0.387370 Eh
Thermal correction to Energy 0.407668 Eh
Thermal correction to Enthalpy 0.408612 Eh
Thermal correction to Gibbs Free Energy 0.340325 Eh
Sum of electronic and zero-point Energies -925.285174 Eh
Sum of electronic and thermal Energies -925.264876 Eh
Sum of electronic and thermal Enthalpies -925.263931 Eh
Sum of electronic and thermal Free Energies -925.332219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 1.6659 -0.8810 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9484 -124.4077 -134.5772 14.0904 8.5187 0.7443

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