GENERAL INFO

Title: 000298178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6F4N4
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: -849.597854652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0889 0.0002 1.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2601 -84.8761 -75.3321 -0.0004 -2.9837 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -849.597836572 Eh
Zero-point correction 0.131346 Eh
Thermal correction to Energy 0.145462 Eh
Thermal correction to Enthalpy 0.146406 Eh
Thermal correction to Gibbs Free Energy 0.090803 Eh
Sum of electronic and zero-point Energies -849.466491 Eh
Sum of electronic and thermal Energies -849.452375 Eh
Sum of electronic and thermal Enthalpies -849.451431 Eh
Sum of electronic and thermal Free Energies -849.507034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0888 0.0000 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8318 -84.7830 -75.7597 -0.0001 -3.2251 -0.0001

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