GENERAL INFO

Title: 000198630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 N 2 O 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: -791.233060287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8508 1.3151 0.0008 5.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7899 -74.6733 -82.7339 10.8590 0.0149 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -791.233058993 Eh
Zero-point correction 0.122411 Eh
Thermal correction to Energy 0.132875 Eh
Thermal correction to Enthalpy 0.133819 Eh
Thermal correction to Gibbs Free Energy 0.086083 Eh
Sum of electronic and zero-point Energies -791.110648 Eh
Sum of electronic and thermal Energies -791.100184 Eh
Sum of electronic and thermal Enthalpies -791.099240 Eh
Sum of electronic and thermal Free Energies -791.146976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8450 -1.3365 -0.0017 5.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5484 -74.8612 -82.7339 -10.8677 -0.0071 0.0019

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