GENERAL INFO

Title: 000293525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13F6N3O
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: -1302.13700967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5644 -1.7615 -0.4276 5.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1176 -115.5071 -128.2820 21.3406 -1.7661 -6.5443

JOB |

Energies

Energy Value Units
SCF Done: -1302.13701762 Eh
Zero-point correction 0.243480 Eh
Thermal correction to Energy 0.266142 Eh
Thermal correction to Enthalpy 0.267086 Eh
Thermal correction to Gibbs Free Energy 0.188383 Eh
Sum of electronic and zero-point Energies -1301.893537 Eh
Sum of electronic and thermal Energies -1301.870875 Eh
Sum of electronic and thermal Enthalpies -1301.869931 Eh
Sum of electronic and thermal Free Energies -1301.948635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3503 1.7460 -1.6050 5.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3109 -114.5031 -132.4236 18.9485 -3.8347 2.5835

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