GENERAL INFO

Title: 000032736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19389
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: -919.786282573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5929 1.7316 0.0766 1.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4424 -102.3903 -139.1370 -10.2373 4.2790 3.6248

JOB |

Energies

Energy Value Units
SCF Done: -919.786208685 Eh
Zero-point correction 0.278831 Eh
Thermal correction to Energy 0.295201 Eh
Thermal correction to Enthalpy 0.296146 Eh
Thermal correction to Gibbs Free Energy 0.235676 Eh
Sum of electronic and zero-point Energies -919.507378 Eh
Sum of electronic and thermal Energies -919.491007 Eh
Sum of electronic and thermal Enthalpies -919.490063 Eh
Sum of electronic and thermal Free Energies -919.550533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 -1.7150 0.0787 1.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0913 -103.1173 -139.0887 -10.0509 -4.2861 -3.7868

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