GENERAL INFO

Title: 000236046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136732
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: -920.962234364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 0.3366 0.0592 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6456 -134.4132 -129.6661 -8.2079 0.9235 -1.6230

JOB |

Energies

Energy Value Units
SCF Done: -920.962236815 Eh
Zero-point correction 0.300331 Eh
Thermal correction to Energy 0.317661 Eh
Thermal correction to Enthalpy 0.318605 Eh
Thermal correction to Gibbs Free Energy 0.254121 Eh
Sum of electronic and zero-point Energies -920.661906 Eh
Sum of electronic and thermal Energies -920.644576 Eh
Sum of electronic and thermal Enthalpies -920.643632 Eh
Sum of electronic and thermal Free Energies -920.708116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6844 -0.3415 -0.0706 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6717 -134.2749 -129.7403 8.3694 -0.6699 -1.7032

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