GENERAL INFO

Title: 000282958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F2NO
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: -714.099956104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 6.2834 0.0000 6.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9039 -95.8838 -80.8409 3.2156 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -714.099907014 Eh
Zero-point correction 0.148016 Eh
Thermal correction to Energy 0.159710 Eh
Thermal correction to Enthalpy 0.160654 Eh
Thermal correction to Gibbs Free Energy 0.110264 Eh
Sum of electronic and zero-point Energies -713.951891 Eh
Sum of electronic and thermal Energies -713.940197 Eh
Sum of electronic and thermal Enthalpies -713.939253 Eh
Sum of electronic and thermal Free Energies -713.989643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6526 5.9805 0.0000 6.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9563 -96.1829 -80.8402 2.1275 -0.0007 0.0001

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