GENERAL INFO

Title: 000149996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 F 2 N 3 O 1
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: -1091.00400461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1361 1.8375 0.8559 4.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6262 -133.7813 -118.3472 5.0296 1.3839 5.7710

JOB |

Energies

Energy Value Units
SCF Done: -1091.00404021 Eh
Zero-point correction 0.219221 Eh
Thermal correction to Energy 0.237753 Eh
Thermal correction to Enthalpy 0.238697 Eh
Thermal correction to Gibbs Free Energy 0.171144 Eh
Sum of electronic and zero-point Energies -1090.784819 Eh
Sum of electronic and thermal Energies -1090.766287 Eh
Sum of electronic and thermal Enthalpies -1090.765343 Eh
Sum of electronic and thermal Free Energies -1090.832897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4907 -0.9979 0.2328 4.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9169 -131.4318 -120.8836 -4.8513 5.1546 -7.4493

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