GENERAL INFO

Title: 000001359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -793.372093645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9036 2.9548 0.7754 5.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6143 -85.2229 -86.1188 -8.1895 6.5843 -1.8048

JOB |

Energies

Energy Value Units
SCF Done: -793.372088453 Eh
Zero-point correction 0.151733 Eh
Thermal correction to Energy 0.163843 Eh
Thermal correction to Enthalpy 0.164787 Eh
Thermal correction to Gibbs Free Energy 0.112317 Eh
Sum of electronic and zero-point Energies -793.220355 Eh
Sum of electronic and thermal Energies -793.208246 Eh
Sum of electronic and thermal Enthalpies -793.207302 Eh
Sum of electronic and thermal Free Energies -793.259771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3654 3.5339 1.3530 5.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9729 -80.8971 -86.9589 -8.7046 4.8817 -2.2977

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