GENERAL INFO

Title: 000197761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 7 N 2
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: -1112.69203006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4929 3.2103 0.0124 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9035 -98.7487 -91.1801 5.0332 0.0192 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1112.69203199 Eh
Zero-point correction 0.085824 Eh
Thermal correction to Energy 0.098936 Eh
Thermal correction to Enthalpy 0.099881 Eh
Thermal correction to Gibbs Free Energy 0.045885 Eh
Sum of electronic and zero-point Energies -1112.606208 Eh
Sum of electronic and thermal Energies -1112.593096 Eh
Sum of electronic and thermal Enthalpies -1112.592151 Eh
Sum of electronic and thermal Free Energies -1112.646147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5205 -3.2059 -0.0063 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8712 -98.9446 -91.1801 -4.9494 -0.0169 0.0027

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