GENERAL INFO

Title: 000287661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.732539965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9951 1.0587 -1.9866 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8671 -123.6133 -134.5291 -3.7312 15.1112 1.4757

JOB |

Energies

Energy Value Units
SCF Done: -925.732552097 Eh
Zero-point correction 0.390129 Eh
Thermal correction to Energy 0.409764 Eh
Thermal correction to Enthalpy 0.410708 Eh
Thermal correction to Gibbs Free Energy 0.343254 Eh
Sum of electronic and zero-point Energies -925.342423 Eh
Sum of electronic and thermal Energies -925.322788 Eh
Sum of electronic and thermal Enthalpies -925.321844 Eh
Sum of electronic and thermal Free Energies -925.389298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9207 -1.0288 2.1439 4.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7303 -123.6559 -135.6892 4.2862 -14.4617 1.9133

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