GENERAL INFO

Title: 000157547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 3 Br 1 Cl 2 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: -2547.54642629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5218 -0.1609 0.9347 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5325 -207.5764 -199.5781 -2.0913 9.0721 5.2814

JOB |

Energies

Energy Value Units
SCF Done: -2547.54644949 Eh
Zero-point correction 0.160685 Eh
Thermal correction to Energy 0.188056 Eh
Thermal correction to Enthalpy 0.189000 Eh
Thermal correction to Gibbs Free Energy 0.098884 Eh
Sum of electronic and zero-point Energies -2547.385764 Eh
Sum of electronic and thermal Energies -2547.358394 Eh
Sum of electronic and thermal Enthalpies -2547.357449 Eh
Sum of electronic and thermal Free Energies -2547.447565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6189 -0.2338 -0.5902 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4615 -211.2473 -198.2903 1.8842 5.3610 3.0019

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