GENERAL INFO

Title: 000146625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -923.142259789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 0.7631 -1.1222 2.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9404 -117.2019 -141.9477 -2.2140 6.2866 0.9834

JOB |

Energies

Energy Value Units
SCF Done: -923.142272005 Eh
Zero-point correction 0.330473 Eh
Thermal correction to Energy 0.348795 Eh
Thermal correction to Enthalpy 0.349740 Eh
Thermal correction to Gibbs Free Energy 0.283266 Eh
Sum of electronic and zero-point Energies -922.811799 Eh
Sum of electronic and thermal Energies -922.793477 Eh
Sum of electronic and thermal Enthalpies -922.792532 Eh
Sum of electronic and thermal Free Energies -922.859006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 0.6676 -1.1652 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5391 -117.2639 -141.9574 -1.4589 6.2397 -0.2916

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