GENERAL INFO

Title: 000278738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175777
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: -828.220148139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 -0.7431 0.0000 0.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1951 -72.0585 -99.2899 4.6560 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -828.220144110 Eh
Zero-point correction 0.165345 Eh
Thermal correction to Energy 0.178203 Eh
Thermal correction to Enthalpy 0.179148 Eh
Thermal correction to Gibbs Free Energy 0.126148 Eh
Sum of electronic and zero-point Energies -828.054799 Eh
Sum of electronic and thermal Energies -828.041941 Eh
Sum of electronic and thermal Enthalpies -828.040996 Eh
Sum of electronic and thermal Free Energies -828.093996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 -0.7390 0.0000 0.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3563 -71.8514 -99.2900 3.9895 -0.0004 -0.0003

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