GENERAL INFO

Title: 000233767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O
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: -845.827949917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4587 -1.5557 2.2334 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5339 -118.3268 -122.5543 -8.9087 1.4010 -0.9049

JOB |

Energies

Energy Value Units
SCF Done: -845.827956685 Eh
Zero-point correction 0.296186 Eh
Thermal correction to Energy 0.312659 Eh
Thermal correction to Enthalpy 0.313603 Eh
Thermal correction to Gibbs Free Energy 0.250697 Eh
Sum of electronic and zero-point Energies -845.531770 Eh
Sum of electronic and thermal Energies -845.515298 Eh
Sum of electronic and thermal Enthalpies -845.514354 Eh
Sum of electronic and thermal Free Energies -845.577259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2965 -2.8089 0.7837 4.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4631 -119.2136 -122.9222 -6.2088 -0.7551 0.4403

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