GENERAL INFO

Title: 000133112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 1 N 4
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: -1055.27368744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 1.3106 0.5188 1.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5390 -131.8001 -145.4560 45.5608 4.7545 1.9695

JOB |

Energies

Energy Value Units
SCF Done: -1055.27360689 Eh
Zero-point correction 0.388139 Eh
Thermal correction to Energy 0.408441 Eh
Thermal correction to Enthalpy 0.409385 Eh
Thermal correction to Gibbs Free Energy 0.336182 Eh
Sum of electronic and zero-point Energies -1054.885468 Eh
Sum of electronic and thermal Energies -1054.865166 Eh
Sum of electronic and thermal Enthalpies -1054.864222 Eh
Sum of electronic and thermal Free Energies -1054.937425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5028 -1.4035 0.0283 1.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9269 -133.1670 -145.4560 44.5896 11.6505 2.0517

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