GENERAL INFO

Title: 000260328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO
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: -655.510898884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1219 1.7491 -0.0010 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5801 -114.3645 -121.1492 13.0855 0.0064 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -655.510862670 Eh
Zero-point correction 0.162721 Eh
Thermal correction to Energy 0.177080 Eh
Thermal correction to Enthalpy 0.178024 Eh
Thermal correction to Gibbs Free Energy 0.119547 Eh
Sum of electronic and zero-point Energies -655.348142 Eh
Sum of electronic and thermal Energies -655.333782 Eh
Sum of electronic and thermal Enthalpies -655.332838 Eh
Sum of electronic and thermal Free Energies -655.391316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2972 -1.2606 -0.0010 4.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7825 -112.1826 -121.1492 15.6263 -0.0079 -0.0290

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