GENERAL INFO

Title: 000273288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F2
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: -546.778579808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0410 -1.5215 -0.0414 4.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8573 -54.6371 -70.5967 -6.2772 -0.5371 3.0233

JOB |

Energies

Energy Value Units
SCF Done: -546.778615786 Eh
Zero-point correction 0.143600 Eh
Thermal correction to Energy 0.153385 Eh
Thermal correction to Enthalpy 0.154329 Eh
Thermal correction to Gibbs Free Energy 0.106884 Eh
Sum of electronic and zero-point Energies -546.635016 Eh
Sum of electronic and thermal Energies -546.625231 Eh
Sum of electronic and thermal Enthalpies -546.624286 Eh
Sum of electronic and thermal Free Energies -546.671732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1108 -1.3223 -0.0057 4.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5528 -53.2985 -71.0973 4.8043 0.0202 0.0177

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