GENERAL INFO

Title: 000004847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 1 N 3 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: -1303.72688190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2256 1.0463 1.8699 3.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5264 -158.9311 -176.7613 -23.8361 3.1665 -1.9510

JOB |

Energies

Energy Value Units
SCF Done: -1303.72677674 Eh
Zero-point correction 0.424680 Eh
Thermal correction to Energy 0.449479 Eh
Thermal correction to Enthalpy 0.450424 Eh
Thermal correction to Gibbs Free Energy 0.367771 Eh
Sum of electronic and zero-point Energies -1303.302097 Eh
Sum of electronic and thermal Energies -1303.277297 Eh
Sum of electronic and thermal Enthalpies -1303.276353 Eh
Sum of electronic and thermal Free Energies -1303.359005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2196 1.4568 -1.5814 3.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4611 -160.9106 -174.6769 22.4228 9.0987 6.1463

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