GENERAL INFO

Title: 000256458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F2N3O
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: -978.034895171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 -2.5247 -1.7284 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5051 -120.2922 -114.3002 -13.9339 -6.9274 -0.9663

JOB |

Energies

Energy Value Units
SCF Done: -978.034878907 Eh
Zero-point correction 0.223001 Eh
Thermal correction to Energy 0.240930 Eh
Thermal correction to Enthalpy 0.241875 Eh
Thermal correction to Gibbs Free Energy 0.174764 Eh
Sum of electronic and zero-point Energies -977.811878 Eh
Sum of electronic and thermal Energies -977.793948 Eh
Sum of electronic and thermal Enthalpies -977.793004 Eh
Sum of electronic and thermal Free Energies -977.860115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0321 2.3733 -1.9441 3.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8476 -114.9924 -119.9805 10.6239 -9.9254 2.6847

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