GENERAL INFO

Title: 000136149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 F 6 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: -926.186573421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7457 3.2289 0.1571 4.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2886 -83.0041 -85.3853 0.7098 -1.6677 -6.9990

JOB |

Energies

Energy Value Units
SCF Done: -926.186530155 Eh
Zero-point correction 0.181197 Eh
Thermal correction to Energy 0.196842 Eh
Thermal correction to Enthalpy 0.197786 Eh
Thermal correction to Gibbs Free Energy 0.137979 Eh
Sum of electronic and zero-point Energies -926.005334 Eh
Sum of electronic and thermal Energies -925.989688 Eh
Sum of electronic and thermal Enthalpies -925.988744 Eh
Sum of electronic and thermal Free Energies -926.048552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8708 2.6683 -1.5417 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5257 -89.1907 -79.0122 0.2610 -1.8648 -4.5756

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