GENERAL INFO

Title: 000186893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.119050849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3401 -0.9819 -1.5768 2.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7357 -123.4085 -146.4253 -2.6545 4.0116 2.3982

JOB |

Energies

Energy Value Units
SCF Done: -997.119238374 Eh
Zero-point correction 0.312908 Eh
Thermal correction to Energy 0.331443 Eh
Thermal correction to Enthalpy 0.332387 Eh
Thermal correction to Gibbs Free Energy 0.266851 Eh
Sum of electronic and zero-point Energies -996.806330 Eh
Sum of electronic and thermal Energies -996.787795 Eh
Sum of electronic and thermal Enthalpies -996.786851 Eh
Sum of electronic and thermal Free Energies -996.852388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 -1.0868 1.5803 2.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0992 -123.0002 -146.5250 4.1346 3.9659 -1.9371

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