GENERAL INFO

Title: 000251383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FN4
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: -785.313612865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4496 1.8676 -1.3150 5.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5620 -86.7240 -99.2272 -14.3088 9.1750 -12.6916

JOB |

Energies

Energy Value Units
SCF Done: -785.313615322 Eh
Zero-point correction 0.277433 Eh
Thermal correction to Energy 0.295446 Eh
Thermal correction to Enthalpy 0.296390 Eh
Thermal correction to Gibbs Free Energy 0.229576 Eh
Sum of electronic and zero-point Energies -785.036182 Eh
Sum of electronic and thermal Energies -785.018169 Eh
Sum of electronic and thermal Enthalpies -785.017225 Eh
Sum of electronic and thermal Free Energies -785.084039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3120 -2.5162 0.6092 5.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8246 -78.5455 -105.7344 15.2581 -2.9860 -6.3437

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