GENERAL INFO

Title: 000022046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13908
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: -563.443455205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5865 1.6419 -0.0414 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7142 -78.7183 -81.8793 5.1155 0.0009 0.4798

JOB |

Energies

Energy Value Units
SCF Done: -563.443455583 Eh
Zero-point correction 0.121500 Eh
Thermal correction to Energy 0.132593 Eh
Thermal correction to Enthalpy 0.133537 Eh
Thermal correction to Gibbs Free Energy 0.083150 Eh
Sum of electronic and zero-point Energies -563.321955 Eh
Sum of electronic and thermal Energies -563.310863 Eh
Sum of electronic and thermal Enthalpies -563.309918 Eh
Sum of electronic and thermal Free Energies -563.360305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0638 -1.3818 0.0086 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4250 -76.8126 -81.8732 -5.1592 -0.0070 -0.0024

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