GENERAL INFO

Title: 000181217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 1 O 1
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: -490.491687204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8750 5.3405 -0.1645 5.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0390 -74.8444 -84.5665 -10.7119 0.5743 -0.7153

JOB |

Energies

Energy Value Units
SCF Done: -490.491617600 Eh
Zero-point correction 0.147923 Eh
Thermal correction to Energy 0.159303 Eh
Thermal correction to Enthalpy 0.160248 Eh
Thermal correction to Gibbs Free Energy 0.108406 Eh
Sum of electronic and zero-point Energies -490.343695 Eh
Sum of electronic and thermal Energies -490.332314 Eh
Sum of electronic and thermal Enthalpies -490.331370 Eh
Sum of electronic and thermal Free Energies -490.383212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8209 5.0984 0.0381 5.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6825 -75.7031 -84.6022 -15.1564 -0.2235 0.0015

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