GENERAL INFO

Title: 000176571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 F 6 N 2 O 4
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: -1737.56304069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7769 3.8525 0.5177 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3265 -164.2781 -176.3805 -8.1058 2.5967 5.3475

JOB |

Energies

Energy Value Units
SCF Done: -1737.56305673 Eh
Zero-point correction 0.260365 Eh
Thermal correction to Energy 0.287669 Eh
Thermal correction to Enthalpy 0.288613 Eh
Thermal correction to Gibbs Free Energy 0.197442 Eh
Sum of electronic and zero-point Energies -1737.302692 Eh
Sum of electronic and thermal Energies -1737.275388 Eh
Sum of electronic and thermal Enthalpies -1737.274443 Eh
Sum of electronic and thermal Free Energies -1737.365615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8155 3.8182 0.6859 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5986 -164.6600 -176.1894 -8.9903 3.0124 6.3109

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