GENERAL INFO

Title: 000278842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10F3N3
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: -887.911957967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6289 3.7280 -0.5644 6.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6771 -90.2675 -100.4836 -9.8089 1.1882 -0.8687

JOB |

Energies

Energy Value Units
SCF Done: -887.911964436 Eh
Zero-point correction 0.195660 Eh
Thermal correction to Energy 0.210383 Eh
Thermal correction to Enthalpy 0.211327 Eh
Thermal correction to Gibbs Free Energy 0.154094 Eh
Sum of electronic and zero-point Energies -887.716304 Eh
Sum of electronic and thermal Energies -887.701582 Eh
Sum of electronic and thermal Enthalpies -887.700638 Eh
Sum of electronic and thermal Free Energies -887.757871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6353 3.7604 -0.0113 6.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9603 -90.8786 -100.5423 -10.1562 0.0447 0.0096

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