GENERAL INFO

Title: 000272522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13FN4
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: -820.988906718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3785 -2.4205 1.9825 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4247 -97.5384 -98.7950 -1.6726 3.0048 -2.3134

JOB |

Energies

Energy Value Units
SCF Done: -820.988867028 Eh
Zero-point correction 0.241107 Eh
Thermal correction to Energy 0.256439 Eh
Thermal correction to Enthalpy 0.257383 Eh
Thermal correction to Gibbs Free Energy 0.196994 Eh
Sum of electronic and zero-point Energies -820.747760 Eh
Sum of electronic and thermal Energies -820.732428 Eh
Sum of electronic and thermal Enthalpies -820.731484 Eh
Sum of electronic and thermal Free Energies -820.791873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3989 2.8224 1.3142 3.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3722 -96.5546 -99.8920 -2.3979 -2.8532 1.6885

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