GENERAL INFO

Title: 000252268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14FN3O3
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: -840.137719744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1905 -2.1176 -1.2573 4.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6703 -99.7332 -88.7824 -10.0704 -0.6247 -0.1822

JOB |

Energies

Energy Value Units
SCF Done: -840.137735792 Eh
Zero-point correction 0.235728 Eh
Thermal correction to Energy 0.252520 Eh
Thermal correction to Enthalpy 0.253464 Eh
Thermal correction to Gibbs Free Energy 0.189821 Eh
Sum of electronic and zero-point Energies -839.902008 Eh
Sum of electronic and thermal Energies -839.885216 Eh
Sum of electronic and thermal Enthalpies -839.884272 Eh
Sum of electronic and thermal Free Energies -839.947915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3592 -1.3325 1.6884 4.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7668 -96.9001 -89.4060 9.2750 -3.1680 1.8780

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