GENERAL INFO

Title: 000248718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14F2N2
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: -1078.30430458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7230 -0.0033 3.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9422 -113.0385 -145.4057 0.0031 -0.1021 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -1078.30430449 Eh
Zero-point correction 0.281719 Eh
Thermal correction to Energy 0.301896 Eh
Thermal correction to Enthalpy 0.302840 Eh
Thermal correction to Gibbs Free Energy 0.229351 Eh
Sum of electronic and zero-point Energies -1078.022586 Eh
Sum of electronic and thermal Energies -1078.002409 Eh
Sum of electronic and thermal Enthalpies -1078.001465 Eh
Sum of electronic and thermal Free Energies -1078.074953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7230 0.0000 3.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9425 -112.8559 -145.4053 0.0000 -0.0138 -0.0020

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