GENERAL INFO

Title: 000260339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F2NO2
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: -903.330267061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 4.6500 -0.0422 4.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5996 -100.2754 -102.6030 -3.9642 -1.2857 0.5335

JOB |

Energies

Energy Value Units
SCF Done: -903.330282676 Eh
Zero-point correction 0.169246 Eh
Thermal correction to Energy 0.182941 Eh
Thermal correction to Enthalpy 0.183885 Eh
Thermal correction to Gibbs Free Energy 0.128064 Eh
Sum of electronic and zero-point Energies -903.161037 Eh
Sum of electronic and thermal Energies -903.147342 Eh
Sum of electronic and thermal Enthalpies -903.146398 Eh
Sum of electronic and thermal Free Energies -903.202218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9832 -4.6205 0.0183 4.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8031 -99.8308 -102.5872 -3.2617 1.3101 -0.6083

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