GENERAL INFO

Title: 000091735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 F 5 N 2 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: -1488.11060874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8166 -5.0830 -2.1284 5.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7467 -153.7283 -157.4825 -10.6607 -10.6683 -1.8148

JOB |

Energies

Energy Value Units
SCF Done: -1488.11043710 Eh
Zero-point correction 0.262160 Eh
Thermal correction to Energy 0.285747 Eh
Thermal correction to Enthalpy 0.286692 Eh
Thermal correction to Gibbs Free Energy 0.204058 Eh
Sum of electronic and zero-point Energies -1487.848277 Eh
Sum of electronic and thermal Energies -1487.824690 Eh
Sum of electronic and thermal Enthalpies -1487.823746 Eh
Sum of electronic and thermal Free Energies -1487.906379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1891 5.4082 1.7335 5.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3310 -149.0995 -158.6379 9.2143 10.7821 -0.9108

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