GENERAL INFO

Title: 000235495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3F3N2
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: -676.814033815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1549 3.5971 0.0004 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7815 -60.3223 -66.8432 15.6180 -0.0015 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -676.814024049 Eh
Zero-point correction 0.091366 Eh
Thermal correction to Energy 0.100318 Eh
Thermal correction to Enthalpy 0.101262 Eh
Thermal correction to Gibbs Free Energy 0.057078 Eh
Sum of electronic and zero-point Energies -676.722658 Eh
Sum of electronic and thermal Energies -676.713706 Eh
Sum of electronic and thermal Enthalpies -676.712762 Eh
Sum of electronic and thermal Free Energies -676.756946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 -3.6159 0.0005 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1640 -59.8759 -66.8432 15.6154 0.0014 -0.0009

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