GENERAL INFO

Title: 000143104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 3 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: -777.347675052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4633 2.6773 -0.0015 3.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3880 -74.8857 -92.7100 -4.6446 -0.0054 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -777.347678333 Eh
Zero-point correction 0.163521 Eh
Thermal correction to Energy 0.174113 Eh
Thermal correction to Enthalpy 0.175057 Eh
Thermal correction to Gibbs Free Energy 0.126824 Eh
Sum of electronic and zero-point Energies -777.184157 Eh
Sum of electronic and thermal Energies -777.173565 Eh
Sum of electronic and thermal Enthalpies -777.172621 Eh
Sum of electronic and thermal Free Energies -777.220854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5049 2.6384 -0.0005 3.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7944 -74.4793 -92.7100 3.8868 -0.0073 0.0090

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