GENERAL INFO

Title: 000278817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12F2N4
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: -1186.58146481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 2.6577 3.3402 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5376 -128.7621 -147.6605 -3.5648 6.7956 12.1009

JOB |

Energies

Energy Value Units
SCF Done: -1186.58139780 Eh
Zero-point correction 0.274784 Eh
Thermal correction to Energy 0.294039 Eh
Thermal correction to Enthalpy 0.294983 Eh
Thermal correction to Gibbs Free Energy 0.227436 Eh
Sum of electronic and zero-point Energies -1186.306614 Eh
Sum of electronic and thermal Energies -1186.287359 Eh
Sum of electronic and thermal Enthalpies -1186.286414 Eh
Sum of electronic and thermal Free Energies -1186.353962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8834 -3.5289 -2.5835 4.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5801 -124.0587 -152.4542 3.7967 -6.8464 6.2707

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