GENERAL INFO

Title: 000141197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73546
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: -793.377408124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5820 2.4198 -0.0041 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2328 -71.8124 -90.6689 -6.5646 0.0074 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -793.377411949 Eh
Zero-point correction 0.151756 Eh
Thermal correction to Energy 0.162199 Eh
Thermal correction to Enthalpy 0.163144 Eh
Thermal correction to Gibbs Free Energy 0.115093 Eh
Sum of electronic and zero-point Energies -793.225656 Eh
Sum of electronic and thermal Energies -793.215213 Eh
Sum of electronic and thermal Enthalpies -793.214268 Eh
Sum of electronic and thermal Free Energies -793.262319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 2.4270 -0.0031 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5591 -71.3964 -90.6689 -5.7264 -0.0036 0.0055

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