GENERAL INFO

Title: 000256229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F7N2
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: -1038.96277090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9425 -0.1064 1.1542 6.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1564 -85.7712 -85.8276 -0.2415 -2.9354 -0.5193

JOB |

Energies

Energy Value Units
SCF Done: -1038.96277380 Eh
Zero-point correction 0.117186 Eh
Thermal correction to Energy 0.131596 Eh
Thermal correction to Enthalpy 0.132541 Eh
Thermal correction to Gibbs Free Energy 0.074768 Eh
Sum of electronic and zero-point Energies -1038.845588 Eh
Sum of electronic and thermal Energies -1038.831177 Eh
Sum of electronic and thermal Enthalpies -1038.830233 Eh
Sum of electronic and thermal Free Energies -1038.888006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0537 -0.1065 -0.0070 6.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0668 -85.4170 -86.6916 -0.3958 -0.2801 -0.0152

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