GENERAL INFO

Title: 000136349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69695
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: -723.114518657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5160 1.4692 0.0052 3.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1859 -54.2588 -71.7176 7.3620 0.0041 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -723.114519216 Eh
Zero-point correction 0.110217 Eh
Thermal correction to Energy 0.120895 Eh
Thermal correction to Enthalpy 0.121839 Eh
Thermal correction to Gibbs Free Energy 0.072279 Eh
Sum of electronic and zero-point Energies -723.004302 Eh
Sum of electronic and thermal Energies -722.993625 Eh
Sum of electronic and thermal Enthalpies -722.992680 Eh
Sum of electronic and thermal Free Energies -723.042241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5397 -1.4110 0.0014 3.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4972 -54.6248 -71.7178 7.6264 -0.0027 -0.0033

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