GENERAL INFO

Title: 000214920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3N3O
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: -1037.98002059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0109 0.9702 0.0967 1.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7118 -102.3295 -117.4264 -28.6654 1.1205 -0.0509

JOB |

Energies

Energy Value Units
SCF Done: -1037.98002636 Eh
Zero-point correction 0.190235 Eh
Thermal correction to Energy 0.206248 Eh
Thermal correction to Enthalpy 0.207192 Eh
Thermal correction to Gibbs Free Energy 0.144761 Eh
Sum of electronic and zero-point Energies -1037.789792 Eh
Sum of electronic and thermal Energies -1037.773778 Eh
Sum of electronic and thermal Enthalpies -1037.772834 Eh
Sum of electronic and thermal Free Energies -1037.835265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0572 0.9141 0.1403 1.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3577 -99.4028 -117.3964 -26.9743 0.2345 -0.2516

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