GENERAL INFO

Title: 000005166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 1 N 4 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: -1242.43801002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5220 0.1466 0.0664 3.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7585 -173.4763 -151.3744 0.2631 -2.3343 7.0718

JOB |

Energies

Energy Value Units
SCF Done: -1242.43793653 Eh
Zero-point correction 0.378790 Eh
Thermal correction to Energy 0.402004 Eh
Thermal correction to Enthalpy 0.402948 Eh
Thermal correction to Gibbs Free Energy 0.324609 Eh
Sum of electronic and zero-point Energies -1242.059146 Eh
Sum of electronic and thermal Energies -1242.035932 Eh
Sum of electronic and thermal Enthalpies -1242.034988 Eh
Sum of electronic and thermal Free Energies -1242.113327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4294 -0.7076 0.4113 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2448 -173.0404 -153.0491 -2.1189 6.5996 -7.3097

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