GENERAL INFO

Title: 000266399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17F6N
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: -1576.71059280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 3.5052 -1.9257 4.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9132 -190.5998 -169.9747 -8.9849 3.2810 4.1636

JOB |

Energies

Energy Value Units
SCF Done: -1576.71053423 Eh
Zero-point correction 0.347663 Eh
Thermal correction to Energy 0.373942 Eh
Thermal correction to Enthalpy 0.374887 Eh
Thermal correction to Gibbs Free Energy 0.289146 Eh
Sum of electronic and zero-point Energies -1576.362872 Eh
Sum of electronic and thermal Energies -1576.336592 Eh
Sum of electronic and thermal Enthalpies -1576.335648 Eh
Sum of electronic and thermal Free Energies -1576.421388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1075 3.0209 1.6253 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9926 -175.9981 -169.3642 16.9032 2.7412 -1.0847

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