GENERAL INFO

Title: 000122910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 10 Br 8 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: -1626.55872763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0393 0.0001 0.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9726 -301.8856 -326.5884 0.0049 5.9799 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -1626.55877697 Eh
Zero-point correction 0.309519 Eh
Thermal correction to Energy 0.349849 Eh
Thermal correction to Enthalpy 0.350793 Eh
Thermal correction to Gibbs Free Energy 0.222986 Eh
Sum of electronic and zero-point Energies -1626.249258 Eh
Sum of electronic and thermal Energies -1626.208928 Eh
Sum of electronic and thermal Enthalpies -1626.207984 Eh
Sum of electronic and thermal Free Energies -1626.335791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0002 0.0391 0.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.5523 -327.0072 -301.8204 -4.2546 0.0048 -0.0158

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