GENERAL INFO

Title: 000181728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 F 9
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: -1242.12074505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 5.9649 -0.5652 5.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7432 -89.6488 -102.4070 0.0323 -0.2261 -1.4035

JOB |

Energies

Energy Value Units
SCF Done: -1242.12073308 Eh
Zero-point correction 0.108243 Eh
Thermal correction to Energy 0.123848 Eh
Thermal correction to Enthalpy 0.124792 Eh
Thermal correction to Gibbs Free Energy 0.065094 Eh
Sum of electronic and zero-point Energies -1242.012490 Eh
Sum of electronic and thermal Energies -1241.996885 Eh
Sum of electronic and thermal Enthalpies -1241.995941 Eh
Sum of electronic and thermal Free Energies -1242.055639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 5.9738 -0.4619 5.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7486 -88.6689 -102.4076 0.0011 -0.0037 -1.4680

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