GENERAL INFO

Title: 000143383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 2 N 2
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: -615.719057387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8332 -0.0437 -0.0013 5.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6988 -69.7202 -67.6291 -1.1394 -0.0047 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -615.719052296 Eh
Zero-point correction 0.104495 Eh
Thermal correction to Energy 0.112975 Eh
Thermal correction to Enthalpy 0.113919 Eh
Thermal correction to Gibbs Free Energy 0.070637 Eh
Sum of electronic and zero-point Energies -615.614558 Eh
Sum of electronic and thermal Energies -615.606077 Eh
Sum of electronic and thermal Enthalpies -615.605133 Eh
Sum of electronic and thermal Free Energies -615.648415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8332 -0.0393 0.0013 5.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0944 -69.6847 -67.6290 1.3673 0.0046 -0.0010

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