GENERAL INFO

Title: 000065887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 2 N 4
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: -1191.33328962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0007 -0.2448 0.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9324 -151.9814 -154.7548 -8.6885 0.0211 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1191.33328649 Eh
Zero-point correction 0.364163 Eh
Thermal correction to Energy 0.387015 Eh
Thermal correction to Enthalpy 0.387959 Eh
Thermal correction to Gibbs Free Energy 0.309787 Eh
Sum of electronic and zero-point Energies -1190.969124 Eh
Sum of electronic and thermal Energies -1190.946272 Eh
Sum of electronic and thermal Enthalpies -1190.945327 Eh
Sum of electronic and thermal Free Energies -1191.023500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0010 -0.2448 0.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0019 -151.9122 -154.7893 -8.9553 0.0053 0.0006

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