GENERAL INFO

Title: 000236393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F2N3O
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: -785.435200687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9793 0.9575 0.4511 6.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1278 -83.9626 -85.3488 2.0774 -1.4976 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -785.435179861 Eh
Zero-point correction 0.153244 Eh
Thermal correction to Energy 0.165064 Eh
Thermal correction to Enthalpy 0.166008 Eh
Thermal correction to Gibbs Free Energy 0.115030 Eh
Sum of electronic and zero-point Energies -785.281935 Eh
Sum of electronic and thermal Energies -785.270116 Eh
Sum of electronic and thermal Enthalpies -785.269172 Eh
Sum of electronic and thermal Free Energies -785.320150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8491 -1.6304 -0.0142 6.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9402 -81.6884 -86.0646 -1.3014 0.0057 -0.0296

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