GENERAL INFO

Title: 000149337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 F 1 N 3 O 10
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: -1940.49618183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6368 2.5633 -0.5370 7.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7571 -228.4831 -228.3628 -11.1574 -0.9496 -2.0860

JOB |

Energies

Energy Value Units
SCF Done: -1940.49617710 Eh
Zero-point correction 0.411081 Eh
Thermal correction to Energy 0.447878 Eh
Thermal correction to Enthalpy 0.448822 Eh
Thermal correction to Gibbs Free Energy 0.335051 Eh
Sum of electronic and zero-point Energies -1940.085097 Eh
Sum of electronic and thermal Energies -1940.048299 Eh
Sum of electronic and thermal Enthalpies -1940.047355 Eh
Sum of electronic and thermal Free Energies -1940.161126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5631 2.7426 0.5565 7.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4695 -228.7241 -228.4280 9.9086 -1.8493 2.0144

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