GENERAL INFO

Title: 000136277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 6 N 1 P 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: -1150.17376930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2618 -4.3049 0.8739 4.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4174 -70.3744 -77.1209 0.9157 3.7421 -1.1085

JOB |

Energies

Energy Value Units
SCF Done: -1150.17379112 Eh
Zero-point correction 0.107077 Eh
Thermal correction to Energy 0.121601 Eh
Thermal correction to Enthalpy 0.122546 Eh
Thermal correction to Gibbs Free Energy 0.064210 Eh
Sum of electronic and zero-point Energies -1150.066714 Eh
Sum of electronic and thermal Energies -1150.052190 Eh
Sum of electronic and thermal Enthalpies -1150.051246 Eh
Sum of electronic and thermal Free Energies -1150.109581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3194 -0.7964 -0.2715 4.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8624 -82.4498 -74.7206 2.5348 -0.2600 0.2350

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