GENERAL INFO

Title: 000232108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5BrCl5NO2
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: -3015.92978052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 0.0005 2.8521 2.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3647 -172.5947 -162.2389 0.0015 7.2945 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -3015.92983305 Eh
Zero-point correction 0.149913 Eh
Thermal correction to Energy 0.171277 Eh
Thermal correction to Enthalpy 0.172221 Eh
Thermal correction to Gibbs Free Energy 0.094036 Eh
Sum of electronic and zero-point Energies -3015.779920 Eh
Sum of electronic and thermal Energies -3015.758556 Eh
Sum of electronic and thermal Enthalpies -3015.757612 Eh
Sum of electronic and thermal Free Energies -3015.835797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -0.0003 2.8691 2.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0077 -172.5938 -160.9948 0.0008 -6.2619 -0.0011

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