GENERAL INFO

Title: 000076733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 1
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: -925.515127297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8370 0.9910 1.3775 1.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3487 -121.5357 -132.7903 -0.0032 -0.2536 -0.2203

JOB |

Energies

Energy Value Units
SCF Done: -925.515103567 Eh
Zero-point correction 0.368962 Eh
Thermal correction to Energy 0.390470 Eh
Thermal correction to Enthalpy 0.391414 Eh
Thermal correction to Gibbs Free Energy 0.313987 Eh
Sum of electronic and zero-point Energies -925.146142 Eh
Sum of electronic and thermal Energies -925.124633 Eh
Sum of electronic and thermal Enthalpies -925.123689 Eh
Sum of electronic and thermal Free Energies -925.201117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8180 -1.1424 -1.2668 1.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3829 -121.7925 -132.5586 0.0573 0.4373 -1.5913

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