GENERAL INFO

Title: 000214919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F3N3O
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: -1077.21755673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6078 2.4759 -0.2641 6.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2969 -99.2089 -124.4524 -9.2678 -0.0273 0.7474

JOB |

Energies

Energy Value Units
SCF Done: -1077.21752627 Eh
Zero-point correction 0.217718 Eh
Thermal correction to Energy 0.234312 Eh
Thermal correction to Enthalpy 0.235256 Eh
Thermal correction to Gibbs Free Energy 0.172830 Eh
Sum of electronic and zero-point Energies -1076.999808 Eh
Sum of electronic and thermal Energies -1076.983214 Eh
Sum of electronic and thermal Enthalpies -1076.982270 Eh
Sum of electronic and thermal Free Energies -1077.044697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7407 -2.1652 -0.0098 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9858 -98.2402 -124.4444 -7.8817 -0.0025 0.0015

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