GENERAL INFO

Title: 000073868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 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: -716.081999026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4607 1.7551 0.0040 1.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8244 -61.6112 -77.5604 -5.4112 0.0152 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -716.081989613 Eh
Zero-point correction 0.117045 Eh
Thermal correction to Energy 0.127603 Eh
Thermal correction to Enthalpy 0.128548 Eh
Thermal correction to Gibbs Free Energy 0.080829 Eh
Sum of electronic and zero-point Energies -715.964944 Eh
Sum of electronic and thermal Energies -715.954386 Eh
Sum of electronic and thermal Enthalpies -715.953442 Eh
Sum of electronic and thermal Free Energies -716.001161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4312 1.7626 -0.0043 1.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7985 -61.6032 -77.5603 6.2441 0.0035 0.0093

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