GENERAL INFO

Title: 000154839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -599.685016530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0043 0.4495 0.0000 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7018 -70.6202 -69.4332 -1.8030 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -599.685017697 Eh
Zero-point correction 0.116222 Eh
Thermal correction to Energy 0.124899 Eh
Thermal correction to Enthalpy 0.125843 Eh
Thermal correction to Gibbs Free Energy 0.082286 Eh
Sum of electronic and zero-point Energies -599.568796 Eh
Sum of electronic and thermal Energies -599.560119 Eh
Sum of electronic and thermal Enthalpies -599.559175 Eh
Sum of electronic and thermal Free Energies -599.602732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0030 -0.4550 0.0000 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5872 -70.5506 -69.4332 -1.9727 0.0000 0.0000

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