GENERAL INFO

Title: 000005257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 2 N 4 O 3
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: -1379.87815363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7896 2.1684 0.7582 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3990 -155.6324 -159.4642 10.2794 -3.6218 1.1362

JOB |

Energies

Energy Value Units
SCF Done: -1379.87816243 Eh
Zero-point correction 0.391521 Eh
Thermal correction to Energy 0.417913 Eh
Thermal correction to Enthalpy 0.418857 Eh
Thermal correction to Gibbs Free Energy 0.334796 Eh
Sum of electronic and zero-point Energies -1379.486641 Eh
Sum of electronic and thermal Energies -1379.460249 Eh
Sum of electronic and thermal Enthalpies -1379.459305 Eh
Sum of electronic and thermal Free Energies -1379.543366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7607 2.2557 -0.6801 5.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1212 -155.9461 -159.5329 -10.8412 -3.9792 -1.3202

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