GENERAL INFO

Title: 000239493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12FN5
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: -875.075104397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 -2.2128 2.0794 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2077 -106.5618 -107.7167 -5.7875 2.9843 -5.9938

JOB |

Energies

Energy Value Units
SCF Done: -875.075130851 Eh
Zero-point correction 0.236908 Eh
Thermal correction to Energy 0.252423 Eh
Thermal correction to Enthalpy 0.253367 Eh
Thermal correction to Gibbs Free Energy 0.191036 Eh
Sum of electronic and zero-point Energies -874.838222 Eh
Sum of electronic and thermal Energies -874.822708 Eh
Sum of electronic and thermal Enthalpies -874.821764 Eh
Sum of electronic and thermal Free Energies -874.884095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -3.0205 0.1544 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4558 -100.6709 -113.0470 -5.2159 -0.8713 -0.3957

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