GENERAL INFO

Title: 000186047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -602.624952665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4481 -3.8812 2.3173 7.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8506 -83.6913 -87.8281 0.3761 -1.2171 2.9981

JOB |

Energies

Energy Value Units
SCF Done: -602.624976497 Eh
Zero-point correction 0.149865 Eh
Thermal correction to Energy 0.162365 Eh
Thermal correction to Enthalpy 0.163309 Eh
Thermal correction to Gibbs Free Energy 0.108512 Eh
Sum of electronic and zero-point Energies -602.475112 Eh
Sum of electronic and thermal Energies -602.462612 Eh
Sum of electronic and thermal Enthalpies -602.461668 Eh
Sum of electronic and thermal Free Energies -602.516464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5343 2.2857 0.1183 7.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1094 -82.3252 -85.9976 5.2012 -0.1829 -3.5399

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