GENERAL INFO

Title: 000157544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 1 F 6 N 4 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: -2075.39582944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7456 -0.6652 -1.4524 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2834 -182.3497 -167.0400 -7.4792 -2.6200 5.0926

JOB |

Energies

Energy Value Units
SCF Done: -2075.39585393 Eh
Zero-point correction 0.180856 Eh
Thermal correction to Energy 0.205478 Eh
Thermal correction to Enthalpy 0.206423 Eh
Thermal correction to Gibbs Free Energy 0.122677 Eh
Sum of electronic and zero-point Energies -2075.214998 Eh
Sum of electronic and thermal Energies -2075.190376 Eh
Sum of electronic and thermal Enthalpies -2075.189431 Eh
Sum of electronic and thermal Free Energies -2075.273177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 -0.1168 1.5671 1.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7928 -182.4959 -165.5437 4.5888 5.0145 -2.0499

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