GENERAL INFO

Title: 000067971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3
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: -606.663215875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8027 0.6489 -0.0753 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7717 -58.9388 -63.7229 1.0506 -0.2178 -0.8181

JOB |

Energies

Energy Value Units
SCF Done: -606.663219549 Eh
Zero-point correction 0.107357 Eh
Thermal correction to Energy 0.116678 Eh
Thermal correction to Enthalpy 0.117622 Eh
Thermal correction to Gibbs Free Energy 0.071589 Eh
Sum of electronic and zero-point Energies -606.555862 Eh
Sum of electronic and thermal Energies -606.546541 Eh
Sum of electronic and thermal Enthalpies -606.545597 Eh
Sum of electronic and thermal Free Energies -606.591631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7913 -0.7005 0.0005 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9309 -58.8393 -63.8603 0.9869 -0.0079 -0.0242

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