GENERAL INFO

Title: 000274935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7Br2Cl2NO2
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: -1726.71369217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2778 -1.2638 -0.8107 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7883 -149.6773 -164.8402 -7.9592 -3.3032 -0.6409

JOB |

Energies

Energy Value Units
SCF Done: -1726.71372778 Eh
Zero-point correction 0.180840 Eh
Thermal correction to Energy 0.200824 Eh
Thermal correction to Enthalpy 0.201768 Eh
Thermal correction to Gibbs Free Energy 0.127867 Eh
Sum of electronic and zero-point Energies -1726.532888 Eh
Sum of electronic and thermal Energies -1726.512904 Eh
Sum of electronic and thermal Enthalpies -1726.511960 Eh
Sum of electronic and thermal Free Energies -1726.585861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 -0.8026 -1.1794 3.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7531 -149.5765 -165.3592 -10.4769 -2.8439 0.2520

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