GENERAL INFO

Title: 000271214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2NO3
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: -804.509168000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4548 4.2363 -0.0002 6.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2823 -127.4115 -126.9154 2.1725 -0.0018 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -804.509169728 Eh
Zero-point correction 0.146975 Eh
Thermal correction to Energy 0.162629 Eh
Thermal correction to Enthalpy 0.163573 Eh
Thermal correction to Gibbs Free Energy 0.101079 Eh
Sum of electronic and zero-point Energies -804.362194 Eh
Sum of electronic and thermal Energies -804.346541 Eh
Sum of electronic and thermal Enthalpies -804.345597 Eh
Sum of electronic and thermal Free Energies -804.408090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7040 -3.9581 0.0002 6.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7705 -126.2414 -126.9150 -5.0616 0.0018 0.0001

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