GENERAL INFO

Title: 000264463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13F3
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: -1106.24278344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3052 -0.0094 0.1091 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7844 -125.3726 -136.6118 0.0509 -0.6445 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1106.24278364 Eh
Zero-point correction 0.273228 Eh
Thermal correction to Energy 0.290014 Eh
Thermal correction to Enthalpy 0.290958 Eh
Thermal correction to Gibbs Free Energy 0.228493 Eh
Sum of electronic and zero-point Energies -1105.969556 Eh
Sum of electronic and thermal Energies -1105.952770 Eh
Sum of electronic and thermal Enthalpies -1105.951825 Eh
Sum of electronic and thermal Free Energies -1106.014291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3053 -0.0059 0.1039 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9723 -125.3725 -136.6099 0.0285 -0.6002 0.0010

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