GENERAL INFO

Title: 000179919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Br 1 Cl 2 F 6 N 3 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: -2531.51685598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3024 0.4845 2.6483 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2013 -209.2710 -192.4396 2.2491 6.1490 -4.8300

JOB |

Energies

Energy Value Units
SCF Done: -2531.51690276 Eh
Zero-point correction 0.172372 Eh
Thermal correction to Energy 0.200009 Eh
Thermal correction to Enthalpy 0.200954 Eh
Thermal correction to Gibbs Free Energy 0.110715 Eh
Sum of electronic and zero-point Energies -2531.344530 Eh
Sum of electronic and thermal Energies -2531.316893 Eh
Sum of electronic and thermal Enthalpies -2531.315949 Eh
Sum of electronic and thermal Free Energies -2531.406187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7109 -1.7634 1.4448 3.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0425 -208.6229 -196.8252 3.3844 -3.4364 -6.8223

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