GENERAL INFO

Title: 000100925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 9 O 2
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: -1355.50064206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -3.3350 -1.1634 4.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1145 -109.7025 -110.4430 -9.1765 -4.1964 -0.7912

JOB |

Energies

Energy Value Units
SCF Done: -1355.50063383 Eh
Zero-point correction 0.127906 Eh
Thermal correction to Energy 0.147400 Eh
Thermal correction to Enthalpy 0.148344 Eh
Thermal correction to Gibbs Free Energy 0.078626 Eh
Sum of electronic and zero-point Energies -1355.372728 Eh
Sum of electronic and thermal Energies -1355.353234 Eh
Sum of electronic and thermal Enthalpies -1355.352290 Eh
Sum of electronic and thermal Free Energies -1355.422008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3058 -3.4071 1.2881 4.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6009 -109.2468 -110.1814 9.6841 -4.7366 0.4434

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