GENERAL INFO

Title: 000274739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14F3N3O
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: -1155.71064540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 3.1980 0.7115 4.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0119 -128.7553 -132.2509 14.2829 2.5768 -9.6641

JOB |

Energies

Energy Value Units
SCF Done: -1155.71060661 Eh
Zero-point correction 0.270569 Eh
Thermal correction to Energy 0.291875 Eh
Thermal correction to Enthalpy 0.292819 Eh
Thermal correction to Gibbs Free Energy 0.217557 Eh
Sum of electronic and zero-point Energies -1155.440038 Eh
Sum of electronic and thermal Energies -1155.418731 Eh
Sum of electronic and thermal Enthalpies -1155.417787 Eh
Sum of electronic and thermal Free Energies -1155.493050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4591 2.3643 -2.1656 4.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9233 -120.1580 -139.5943 -10.0065 8.5650 3.2864

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