GENERAL INFO

Title: 000067853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40905
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: -723.113057828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6916 -4.3444 0.0062 4.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6016 -56.1946 -71.7236 1.1066 0.0052 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -723.113063948 Eh
Zero-point correction 0.109990 Eh
Thermal correction to Energy 0.119764 Eh
Thermal correction to Enthalpy 0.120708 Eh
Thermal correction to Gibbs Free Energy 0.075084 Eh
Sum of electronic and zero-point Energies -723.003074 Eh
Sum of electronic and thermal Energies -722.993300 Eh
Sum of electronic and thermal Enthalpies -722.992356 Eh
Sum of electronic and thermal Free Energies -723.037980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5890 4.3595 -0.0011 4.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5225 -55.8977 -71.7236 -1.1872 -0.0052 0.0005

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