GENERAL INFO

Title: 000155491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 F 5 N 2 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: -1679.81377563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8088 1.9558 8.3144 10.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0630 -187.5284 -186.6422 9.4702 -19.2213 4.9881

JOB |

Energies

Energy Value Units
SCF Done: -1679.81380997 Eh
Zero-point correction 0.327812 Eh
Thermal correction to Energy 0.356267 Eh
Thermal correction to Enthalpy 0.357211 Eh
Thermal correction to Gibbs Free Energy 0.261116 Eh
Sum of electronic and zero-point Energies -1679.485998 Eh
Sum of electronic and thermal Energies -1679.457543 Eh
Sum of electronic and thermal Enthalpies -1679.456599 Eh
Sum of electronic and thermal Free Energies -1679.552694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9832 8.1565 2.0902 10.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3528 -181.9996 -189.7277 -14.5046 -18.0209 -2.9858

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