GENERAL INFO

Title: 000265038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166934
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: -655.453567348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 -0.6738 0.0000 0.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7115 -92.7830 -121.2482 4.0133 0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -655.453571318 Eh
Zero-point correction 0.161742 Eh
Thermal correction to Energy 0.175918 Eh
Thermal correction to Enthalpy 0.176862 Eh
Thermal correction to Gibbs Free Energy 0.118568 Eh
Sum of electronic and zero-point Energies -655.291830 Eh
Sum of electronic and thermal Energies -655.277654 Eh
Sum of electronic and thermal Enthalpies -655.276709 Eh
Sum of electronic and thermal Free Energies -655.335003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 -0.6600 0.0000 0.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0262 -92.4077 -121.2481 -2.2364 0.0004 -0.0013

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