GENERAL INFO

Title: 000212798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125197
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: -1245.23746917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1606 -6.2080 -4.2177 7.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4648 -145.2548 -132.9089 2.8981 5.4899 6.3907

JOB |

Energies

Energy Value Units
SCF Done: -1245.23742462 Eh
Zero-point correction 0.299365 Eh
Thermal correction to Energy 0.319183 Eh
Thermal correction to Enthalpy 0.320127 Eh
Thermal correction to Gibbs Free Energy 0.248621 Eh
Sum of electronic and zero-point Energies -1244.938059 Eh
Sum of electronic and thermal Energies -1244.918242 Eh
Sum of electronic and thermal Enthalpies -1244.917297 Eh
Sum of electronic and thermal Free Energies -1244.988803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0480 7.3326 -1.7444 7.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7137 -130.9220 -146.1155 -9.3298 -3.6511 4.7065

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