GENERAL INFO

Title: 000187407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -965.467421225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.6503 -0.8127 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4953 -87.1275 -87.5577 0.0059 0.0409 1.6095

JOB |

Energies

Energy Value Units
SCF Done: -965.467434381 Eh
Zero-point correction 0.211005 Eh
Thermal correction to Energy 0.227861 Eh
Thermal correction to Enthalpy 0.228805 Eh
Thermal correction to Gibbs Free Energy 0.161989 Eh
Sum of electronic and zero-point Energies -965.256429 Eh
Sum of electronic and thermal Energies -965.239573 Eh
Sum of electronic and thermal Enthalpies -965.238629 Eh
Sum of electronic and thermal Free Energies -965.305445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.6649 0.7442 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4958 -86.9467 -87.5038 -0.0001 0.0005 -1.6076

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