GENERAL INFO

Title: 000057725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.779433147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0536 1.5926 0.5595 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3553 -111.8789 -131.1979 8.6708 4.1351 4.0713

JOB |

Energies

Energy Value Units
SCF Done: -919.779433061 Eh
Zero-point correction 0.279136 Eh
Thermal correction to Energy 0.295282 Eh
Thermal correction to Enthalpy 0.296226 Eh
Thermal correction to Gibbs Free Energy 0.236180 Eh
Sum of electronic and zero-point Energies -919.500297 Eh
Sum of electronic and thermal Energies -919.484151 Eh
Sum of electronic and thermal Enthalpies -919.483207 Eh
Sum of electronic and thermal Free Energies -919.543253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0747 1.5393 0.5548 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3292 -111.3362 -131.3966 7.9942 3.9006 3.7408

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