GENERAL INFO

Title: 000232082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.933597856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5214 2.1045 1.3431 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0764 -120.5587 -129.3480 -5.8584 4.0764 5.3859

JOB |

Energies

Energy Value Units
SCF Done: -920.933546585 Eh
Zero-point correction 0.297258 Eh
Thermal correction to Energy 0.316166 Eh
Thermal correction to Enthalpy 0.317110 Eh
Thermal correction to Gibbs Free Energy 0.248155 Eh
Sum of electronic and zero-point Energies -920.636288 Eh
Sum of electronic and thermal Energies -920.617381 Eh
Sum of electronic and thermal Enthalpies -920.616437 Eh
Sum of electronic and thermal Free Energies -920.685392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 -2.2990 0.7625 2.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8363 -118.7418 -131.9626 -1.6408 -3.5303 -3.1135

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