GENERAL INFO

Title: 000297890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrINO4
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: -687.397257211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0201 -3.8842 -0.2836 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4594 -119.0657 -108.4890 -4.3477 0.3265 -0.4338

JOB |

Energies

Energy Value Units
SCF Done: -687.397244840 Eh
Zero-point correction 0.119603 Eh
Thermal correction to Energy 0.133833 Eh
Thermal correction to Enthalpy 0.134778 Eh
Thermal correction to Gibbs Free Energy 0.074912 Eh
Sum of electronic and zero-point Energies -687.277642 Eh
Sum of electronic and thermal Energies -687.263411 Eh
Sum of electronic and thermal Enthalpies -687.262467 Eh
Sum of electronic and thermal Free Energies -687.322333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7227 -4.8907 -0.0050 5.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2183 -125.8180 -108.4915 6.6463 0.0045 -0.0122

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