GENERAL INFO

Title: 000248117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN6O2
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: -1118.72587258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7009 -4.2958 0.0000 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3050 -122.4098 -134.9467 -13.6105 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1118.72587661 Eh
Zero-point correction 0.264419 Eh
Thermal correction to Energy 0.285060 Eh
Thermal correction to Enthalpy 0.286004 Eh
Thermal correction to Gibbs Free Energy 0.212926 Eh
Sum of electronic and zero-point Energies -1118.461458 Eh
Sum of electronic and thermal Energies -1118.440817 Eh
Sum of electronic and thermal Enthalpies -1118.439873 Eh
Sum of electronic and thermal Free Energies -1118.512951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6481 -4.3407 0.0000 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0964 -121.9392 -134.9467 13.4609 0.0006 0.0010

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