GENERAL INFO

Title: 000294644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F3N5O
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: -1186.58418156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3195 -0.1550 0.0043 7.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3756 -128.8665 -124.2266 1.0754 -0.0163 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1186.58417456 Eh
Zero-point correction 0.227087 Eh
Thermal correction to Energy 0.245992 Eh
Thermal correction to Enthalpy 0.246936 Eh
Thermal correction to Gibbs Free Energy 0.177018 Eh
Sum of electronic and zero-point Energies -1186.357087 Eh
Sum of electronic and thermal Energies -1186.338183 Eh
Sum of electronic and thermal Enthalpies -1186.337239 Eh
Sum of electronic and thermal Free Energies -1186.407157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3153 -0.2909 -0.0035 7.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1343 -128.9206 -124.2269 -1.4536 -0.0132 -0.0137

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