GENERAL INFO

Title: 000216540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15F3N6
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: -1245.24481770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8005 -0.4137 -2.1184 8.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4345 -140.8252 -149.6108 34.5707 11.8383 -3.0243

JOB |

Energies

Energy Value Units
SCF Done: -1245.24479575 Eh
Zero-point correction 0.299130 Eh
Thermal correction to Energy 0.319965 Eh
Thermal correction to Enthalpy 0.320909 Eh
Thermal correction to Gibbs Free Energy 0.244955 Eh
Sum of electronic and zero-point Energies -1244.945666 Eh
Sum of electronic and thermal Energies -1244.924831 Eh
Sum of electronic and thermal Enthalpies -1244.923887 Eh
Sum of electronic and thermal Free Energies -1244.999841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7647 -0.7759 -2.1468 8.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3459 -140.2207 -149.0078 35.6734 8.3885 -3.4481

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