GENERAL INFO

Title: 000076447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -663.187559601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3380 -1.9785 0.7830 3.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8642 -58.6116 -70.9461 -7.3029 -0.6838 -0.4432

JOB |

Energies

Energy Value Units
SCF Done: -663.187551479 Eh
Zero-point correction 0.146485 Eh
Thermal correction to Energy 0.157638 Eh
Thermal correction to Enthalpy 0.158582 Eh
Thermal correction to Gibbs Free Energy 0.109145 Eh
Sum of electronic and zero-point Energies -663.041067 Eh
Sum of electronic and thermal Energies -663.029913 Eh
Sum of electronic and thermal Enthalpies -663.028969 Eh
Sum of electronic and thermal Free Energies -663.078407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1381 -0.1743 0.3422 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5079 -55.6315 -71.1880 3.0623 -1.4743 -0.2417

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