GENERAL INFO

Title: 000075377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 4 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: -723.107512022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8393 1.6880 0.0042 7.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0879 -61.2084 -71.6252 -3.1076 -0.0012 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -723.107499295 Eh
Zero-point correction 0.110058 Eh
Thermal correction to Energy 0.120750 Eh
Thermal correction to Enthalpy 0.121694 Eh
Thermal correction to Gibbs Free Energy 0.073493 Eh
Sum of electronic and zero-point Energies -722.997442 Eh
Sum of electronic and thermal Energies -722.986750 Eh
Sum of electronic and thermal Enthalpies -722.985806 Eh
Sum of electronic and thermal Free Energies -723.034006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8852 -1.4906 -0.0002 7.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6777 -61.5001 -71.6250 2.8799 -0.0047 -0.0004

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