GENERAL INFO

Title: 000214905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F3N3O2
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: -1229.66231563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1963 2.9484 -0.0215 5.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3398 -105.6539 -140.1832 8.5977 1.1990 1.5962

JOB |

Energies

Energy Value Units
SCF Done: -1229.66231927 Eh
Zero-point correction 0.253248 Eh
Thermal correction to Energy 0.272698 Eh
Thermal correction to Enthalpy 0.273642 Eh
Thermal correction to Gibbs Free Energy 0.203065 Eh
Sum of electronic and zero-point Energies -1229.409071 Eh
Sum of electronic and thermal Energies -1229.389621 Eh
Sum of electronic and thermal Enthalpies -1229.388677 Eh
Sum of electronic and thermal Free Energies -1229.459254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2706 -2.8398 0.0267 5.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3228 -106.2443 -140.2335 -10.2182 0.3997 0.0232

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