GENERAL INFO

Title: 000096746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 F 6 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: -997.520922092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.4042 0.0003 0.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8121 -107.2992 -90.8032 -0.0031 -0.0131 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -997.520922094 Eh
Zero-point correction 0.103144 Eh
Thermal correction to Energy 0.115405 Eh
Thermal correction to Enthalpy 0.116349 Eh
Thermal correction to Gibbs Free Energy 0.064144 Eh
Sum of electronic and zero-point Energies -997.417778 Eh
Sum of electronic and thermal Energies -997.405518 Eh
Sum of electronic and thermal Enthalpies -997.404573 Eh
Sum of electronic and thermal Free Energies -997.456778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.4042 -0.0003 0.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8121 -107.4283 -90.8032 0.0040 0.0058 -0.0013

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