GENERAL INFO

Title: 000069572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 2 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: -561.595440182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 -1.8925 -3.5284 4.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9180 -56.4491 -63.8092 1.4101 -10.3256 -1.5470

JOB |

Energies

Energy Value Units
SCF Done: -561.595452529 Eh
Zero-point correction 0.108041 Eh
Thermal correction to Energy 0.116651 Eh
Thermal correction to Enthalpy 0.117595 Eh
Thermal correction to Gibbs Free Energy 0.073958 Eh
Sum of electronic and zero-point Energies -561.487411 Eh
Sum of electronic and thermal Energies -561.478802 Eh
Sum of electronic and thermal Enthalpies -561.477857 Eh
Sum of electronic and thermal Free Energies -561.521494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5375 -1.8138 -3.5517 4.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1415 -56.2865 -64.6489 1.1896 -11.2336 -1.4115

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