GENERAL INFO

Title: 000263586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br3NO
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: -669.470135129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5542 3.2516 -0.4555 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8107 -121.3446 -133.2965 -0.2769 0.5135 -1.3210

JOB |

Energies

Energy Value Units
SCF Done: -669.470131628 Eh
Zero-point correction 0.174443 Eh
Thermal correction to Energy 0.191224 Eh
Thermal correction to Enthalpy 0.192168 Eh
Thermal correction to Gibbs Free Energy 0.127259 Eh
Sum of electronic and zero-point Energies -669.295689 Eh
Sum of electronic and thermal Energies -669.278908 Eh
Sum of electronic and thermal Enthalpies -669.277963 Eh
Sum of electronic and thermal Free Energies -669.342872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 -3.2921 0.2422 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3714 -121.4866 -133.4180 1.0424 -0.2451 -0.4077

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