GENERAL INFO

Title: 000242830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F2NO
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: -637.993919725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9739 3.8877 -0.0095 4.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1330 -77.6349 -69.7016 2.6263 -0.0023 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -637.993907522 Eh
Zero-point correction 0.135504 Eh
Thermal correction to Energy 0.145680 Eh
Thermal correction to Enthalpy 0.146625 Eh
Thermal correction to Gibbs Free Energy 0.099275 Eh
Sum of electronic and zero-point Energies -637.858404 Eh
Sum of electronic and thermal Energies -637.848227 Eh
Sum of electronic and thermal Enthalpies -637.847283 Eh
Sum of electronic and thermal Free Energies -637.894633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2394 3.8114 0.0001 4.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0401 -77.8306 -69.7018 0.8789 0.0003 -0.0003

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