GENERAL INFO

Title: 000096595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 2 N 1
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: -485.526913281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4169 0.0101 0.0011 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1038 -54.6933 -54.3140 0.0383 0.0031 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -485.526913267 Eh
Zero-point correction 0.098715 Eh
Thermal correction to Energy 0.106384 Eh
Thermal correction to Enthalpy 0.107329 Eh
Thermal correction to Gibbs Free Energy 0.066750 Eh
Sum of electronic and zero-point Energies -485.428199 Eh
Sum of electronic and thermal Energies -485.420529 Eh
Sum of electronic and thermal Enthalpies -485.419585 Eh
Sum of electronic and thermal Free Energies -485.460163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4169 -0.0001 0.0002 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2374 -54.6934 -54.3140 0.0000 -0.0005 -0.0012

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