GENERAL INFO

Title: 000235933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14FN5
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: -914.335982290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2628 4.1924 -0.9767 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3303 -124.0164 -112.1546 4.5252 -4.9898 7.4290

JOB |

Energies

Energy Value Units
SCF Done: -914.335922215 Eh
Zero-point correction 0.263236 Eh
Thermal correction to Energy 0.280645 Eh
Thermal correction to Enthalpy 0.281589 Eh
Thermal correction to Gibbs Free Energy 0.215334 Eh
Sum of electronic and zero-point Energies -914.072686 Eh
Sum of electronic and thermal Energies -914.055277 Eh
Sum of electronic and thermal Enthalpies -914.054333 Eh
Sum of electronic and thermal Free Energies -914.120588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2859 -4.2783 0.4117 4.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1611 -126.0590 -110.3355 -4.9233 4.3842 5.3980

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