GENERAL INFO

Title: 000223098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4F5N
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: -822.268717826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7555 -2.5163 -0.0003 5.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8247 -67.5841 -75.0732 12.3831 -0.0093 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -822.268718196 Eh
Zero-point correction 0.102033 Eh
Thermal correction to Energy 0.113556 Eh
Thermal correction to Enthalpy 0.114500 Eh
Thermal correction to Gibbs Free Energy 0.064239 Eh
Sum of electronic and zero-point Energies -822.166686 Eh
Sum of electronic and thermal Energies -822.155162 Eh
Sum of electronic and thermal Enthalpies -822.154218 Eh
Sum of electronic and thermal Free Energies -822.204479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7873 2.4552 -0.0030 5.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8497 -68.0146 -75.0732 12.4662 0.0078 -0.0061

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