GENERAL INFO

Title: 000150311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 F 2 N 1 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: -1405.51652292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4361 1.8441 2.0214 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4208 -169.7989 -169.9311 -15.7870 -2.4698 7.6881

JOB |

Energies

Energy Value Units
SCF Done: -1405.51648219 Eh
Zero-point correction 0.391497 Eh
Thermal correction to Energy 0.418497 Eh
Thermal correction to Enthalpy 0.419441 Eh
Thermal correction to Gibbs Free Energy 0.328570 Eh
Sum of electronic and zero-point Energies -1405.124985 Eh
Sum of electronic and thermal Energies -1405.097985 Eh
Sum of electronic and thermal Enthalpies -1405.097041 Eh
Sum of electronic and thermal Free Energies -1405.187912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4800 1.8948 -1.8716 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4695 -167.6855 -171.2404 14.9478 -1.1082 -7.5588

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