GENERAL INFO

Title: 000271230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br3NO
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: -668.285685865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3314 3.2858 -0.0002 4.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7848 -131.0027 -135.4969 7.3219 0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -668.285671660 Eh
Zero-point correction 0.152536 Eh
Thermal correction to Energy 0.168426 Eh
Thermal correction to Enthalpy 0.169370 Eh
Thermal correction to Gibbs Free Energy 0.106435 Eh
Sum of electronic and zero-point Energies -668.133135 Eh
Sum of electronic and thermal Energies -668.117246 Eh
Sum of electronic and thermal Enthalpies -668.116302 Eh
Sum of electronic and thermal Free Energies -668.179237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4913 -3.1149 -0.0002 4.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6694 -129.9449 -135.4969 8.3823 -0.0013 0.0000

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