GENERAL INFO

Title: 000234440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135905
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: -920.986517364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 2.3659 0.2116 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5641 -122.7562 -134.1191 -4.6955 0.8566 -0.4402

JOB |

Energies

Energy Value Units
SCF Done: -920.986542532 Eh
Zero-point correction 0.300522 Eh
Thermal correction to Energy 0.318166 Eh
Thermal correction to Enthalpy 0.319110 Eh
Thermal correction to Gibbs Free Energy 0.255311 Eh
Sum of electronic and zero-point Energies -920.686020 Eh
Sum of electronic and thermal Energies -920.668377 Eh
Sum of electronic and thermal Enthalpies -920.667433 Eh
Sum of electronic and thermal Free Energies -920.731232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8877 -2.3612 -0.1758 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7378 -123.0726 -134.1032 3.9835 -0.7777 -0.5736

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