GENERAL INFO

Title: 000185916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 N 4
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: -1056.11592939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5930 -0.7335 -0.9161 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2078 -120.9225 -120.5027 -13.5160 -14.2658 4.2305

JOB |

Energies

Energy Value Units
SCF Done: -1056.11597129 Eh
Zero-point correction 0.204959 Eh
Thermal correction to Energy 0.222917 Eh
Thermal correction to Enthalpy 0.223861 Eh
Thermal correction to Gibbs Free Energy 0.154559 Eh
Sum of electronic and zero-point Energies -1055.911012 Eh
Sum of electronic and thermal Energies -1055.893055 Eh
Sum of electronic and thermal Enthalpies -1055.892111 Eh
Sum of electronic and thermal Free Energies -1055.961412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4858 -1.4554 -0.1338 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7766 -113.6422 -124.9563 -19.5587 0.5452 0.0870

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