GENERAL INFO

Title: 000265062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F2NO
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: -828.276243354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7608 1.5253 -0.0003 5.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0738 -100.6579 -99.1874 8.0244 0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -828.276243654 Eh
Zero-point correction 0.166243 Eh
Thermal correction to Energy 0.179411 Eh
Thermal correction to Enthalpy 0.180355 Eh
Thermal correction to Gibbs Free Energy 0.126901 Eh
Sum of electronic and zero-point Energies -828.110001 Eh
Sum of electronic and thermal Energies -828.096833 Eh
Sum of electronic and thermal Enthalpies -828.095889 Eh
Sum of electronic and thermal Free Energies -828.149343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7632 1.5162 -0.0003 5.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3375 -100.6965 -99.1874 8.2245 0.0023 0.0002

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