GENERAL INFO

Title: 000280467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4F2N2
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: -577.651057499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4809 -0.0013 0.0032 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3847 -62.4264 -63.4380 0.0010 0.0009 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -577.651057499 Eh
Zero-point correction 0.097357 Eh
Thermal correction to Energy 0.106800 Eh
Thermal correction to Enthalpy 0.107744 Eh
Thermal correction to Gibbs Free Energy 0.062793 Eh
Sum of electronic and zero-point Energies -577.553700 Eh
Sum of electronic and thermal Energies -577.544258 Eh
Sum of electronic and thermal Enthalpies -577.543314 Eh
Sum of electronic and thermal Free Energies -577.588264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4808 0.0000 0.0042 5.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1666 -62.4264 -63.4380 -0.0004 -0.0008 0.0000

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