GENERAL INFO

Title: 000256529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14FN3O
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: -918.126360641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3115 -4.4641 2.9765 5.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2532 -114.2215 -112.2302 -5.3008 4.1586 -4.5779

JOB |

Energies

Energy Value Units
SCF Done: -918.126343512 Eh
Zero-point correction 0.260522 Eh
Thermal correction to Energy 0.278502 Eh
Thermal correction to Enthalpy 0.279446 Eh
Thermal correction to Gibbs Free Energy 0.211820 Eh
Sum of electronic and zero-point Energies -917.865821 Eh
Sum of electronic and thermal Energies -917.847842 Eh
Sum of electronic and thermal Enthalpies -917.846898 Eh
Sum of electronic and thermal Free Energies -917.914524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3094 5.3640 -0.1236 5.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2627 -109.5182 -116.9411 6.3916 -1.2833 -3.4885

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