GENERAL INFO

Title: 000175941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106931
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: -925.673167626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2121 0.0354 -0.2503 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6046 -146.3229 -124.2573 4.8837 3.0286 -0.3069

JOB |

Energies

Energy Value Units
SCF Done: -925.673048941 Eh
Zero-point correction 0.384226 Eh
Thermal correction to Energy 0.405192 Eh
Thermal correction to Enthalpy 0.406137 Eh
Thermal correction to Gibbs Free Energy 0.334585 Eh
Sum of electronic and zero-point Energies -925.288823 Eh
Sum of electronic and thermal Energies -925.267856 Eh
Sum of electronic and thermal Enthalpies -925.266912 Eh
Sum of electronic and thermal Free Energies -925.338464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1891 -0.1217 -0.3878 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3782 -145.8354 -124.9079 5.0223 -3.8132 2.3220

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