GENERAL INFO

Title: 000064167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 F 1 N 3 O 2
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: -920.755840508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7362 -0.9188 0.7541 2.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4748 -123.0108 -112.9282 5.1744 6.7363 0.8759

JOB |

Energies

Energy Value Units
SCF Done: -920.755811514 Eh
Zero-point correction 0.325997 Eh
Thermal correction to Energy 0.342844 Eh
Thermal correction to Enthalpy 0.343788 Eh
Thermal correction to Gibbs Free Energy 0.280219 Eh
Sum of electronic and zero-point Energies -920.429814 Eh
Sum of electronic and thermal Energies -920.412967 Eh
Sum of electronic and thermal Enthalpies -920.412023 Eh
Sum of electronic and thermal Free Energies -920.475593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7635 0.9428 0.6557 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3520 -123.1562 -112.5936 4.4480 -7.2318 -0.0639

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