GENERAL INFO

Title: 000260614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F3NO2
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: -888.434399213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1878 0.0108 1.0458 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7289 -99.0486 -89.7178 0.1832 -8.5336 -0.1517

JOB |

Energies

Energy Value Units
SCF Done: -888.434399582 Eh
Zero-point correction 0.144520 Eh
Thermal correction to Energy 0.157699 Eh
Thermal correction to Enthalpy 0.158643 Eh
Thermal correction to Gibbs Free Energy 0.103319 Eh
Sum of electronic and zero-point Energies -888.289880 Eh
Sum of electronic and thermal Energies -888.276701 Eh
Sum of electronic and thermal Enthalpies -888.275757 Eh
Sum of electronic and thermal Free Energies -888.331081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1902 -0.0007 -1.0341 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7142 -99.0512 -89.6520 -0.0018 -8.2905 0.0008

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