GENERAL INFO

Title: 000073366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 F 2 N 3 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: -1363.82416867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8441 -5.2526 1.3564 9.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2125 -166.7965 -161.1131 -8.6838 -5.1717 3.2372

JOB |

Energies

Energy Value Units
SCF Done: -1363.82410125 Eh
Zero-point correction 0.402261 Eh
Thermal correction to Energy 0.429398 Eh
Thermal correction to Enthalpy 0.430342 Eh
Thermal correction to Gibbs Free Energy 0.341805 Eh
Sum of electronic and zero-point Energies -1363.421840 Eh
Sum of electronic and thermal Energies -1363.394703 Eh
Sum of electronic and thermal Enthalpies -1363.393759 Eh
Sum of electronic and thermal Free Energies -1363.482296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9061 5.3134 -0.4667 9.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0562 -167.7480 -160.1800 8.7816 6.9204 1.8937

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