GENERAL INFO

Title: 000212268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F3N5O2
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: -1339.02774095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6708 3.6629 1.3818 4.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0859 -136.6165 -146.0959 -3.1985 7.1268 6.2686

JOB |

Energies

Energy Value Units
SCF Done: -1339.02779509 Eh
Zero-point correction 0.266380 Eh
Thermal correction to Energy 0.288299 Eh
Thermal correction to Enthalpy 0.289243 Eh
Thermal correction to Gibbs Free Energy 0.210798 Eh
Sum of electronic and zero-point Energies -1338.761415 Eh
Sum of electronic and thermal Energies -1338.739496 Eh
Sum of electronic and thermal Enthalpies -1338.738552 Eh
Sum of electronic and thermal Free Energies -1338.816997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1041 2.3629 0.1698 4.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5477 -141.1471 -146.0641 12.5329 2.5502 -4.6659

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