GENERAL INFO

Title: 000019634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 F 1 N 5
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: -725.270911222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9741 -5.6504 0.5847 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5917 -99.4251 -89.9522 1.5188 0.8123 1.0190

JOB |

Energies

Energy Value Units
SCF Done: -725.270903208 Eh
Zero-point correction 0.254904 Eh
Thermal correction to Energy 0.271346 Eh
Thermal correction to Enthalpy 0.272291 Eh
Thermal correction to Gibbs Free Energy 0.208539 Eh
Sum of electronic and zero-point Energies -725.015999 Eh
Sum of electronic and thermal Energies -724.999557 Eh
Sum of electronic and thermal Enthalpies -724.998613 Eh
Sum of electronic and thermal Free Energies -725.062364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9186 -5.6507 0.6660 5.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5909 -100.2740 -90.0050 1.3976 0.7718 1.2865

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