GENERAL INFO

Title: 000197327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 1 N 3 O 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: -1418.29355731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8780 -5.7897 -0.4804 10.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9926 -183.4050 -170.1584 -6.9736 -3.7147 2.2813

JOB |

Energies

Energy Value Units
SCF Done: -1418.29346625 Eh
Zero-point correction 0.468674 Eh
Thermal correction to Energy 0.499126 Eh
Thermal correction to Enthalpy 0.500070 Eh
Thermal correction to Gibbs Free Energy 0.404656 Eh
Sum of electronic and zero-point Energies -1417.824793 Eh
Sum of electronic and thermal Energies -1417.794341 Eh
Sum of electronic and thermal Enthalpies -1417.793396 Eh
Sum of electronic and thermal Free Energies -1417.888810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8654 5.5753 1.6958 10.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4206 -184.3529 -169.9143 7.5375 5.7593 -1.0746

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