GENERAL INFO

Title: 000118533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -563.356254602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 4.3149 -1.4410 4.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3475 -76.7785 -79.8342 -5.5674 2.9361 -0.9838

JOB |

Energies

Energy Value Units
SCF Done: -563.356304475 Eh
Zero-point correction 0.120395 Eh
Thermal correction to Energy 0.131917 Eh
Thermal correction to Enthalpy 0.132861 Eh
Thermal correction to Gibbs Free Energy 0.080957 Eh
Sum of electronic and zero-point Energies -563.235910 Eh
Sum of electronic and thermal Energies -563.224387 Eh
Sum of electronic and thermal Enthalpies -563.223443 Eh
Sum of electronic and thermal Free Energies -563.275347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9032 -4.4919 1.3843 4.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4720 -77.8188 -80.1746 10.0075 -4.3083 -0.1528

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