GENERAL INFO

Title: 000042446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 O 3
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: -678.738400669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2018 -2.3404 1.0425 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5118 -93.8022 -96.7825 4.1973 -3.9953 0.2824

JOB |

Energies

Energy Value Units
SCF Done: -678.738395714 Eh
Zero-point correction 0.161201 Eh
Thermal correction to Energy 0.174413 Eh
Thermal correction to Enthalpy 0.175357 Eh
Thermal correction to Gibbs Free Energy 0.119926 Eh
Sum of electronic and zero-point Energies -678.577195 Eh
Sum of electronic and thermal Energies -678.563983 Eh
Sum of electronic and thermal Enthalpies -678.563039 Eh
Sum of electronic and thermal Free Energies -678.618470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8863 2.7719 0.8961 4.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4977 -94.6299 -96.4463 9.0883 3.8940 -0.4034

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