GENERAL INFO

Title: 000150121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 1 N 1 O 2
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: -602.498535127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3583 2.5533 -0.5436 2.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1429 -86.3239 -93.7114 -12.3693 1.3361 3.5699

JOB |

Energies

Energy Value Units
SCF Done: -602.498517745 Eh
Zero-point correction 0.135817 Eh
Thermal correction to Energy 0.147305 Eh
Thermal correction to Enthalpy 0.148250 Eh
Thermal correction to Gibbs Free Energy 0.096556 Eh
Sum of electronic and zero-point Energies -602.362700 Eh
Sum of electronic and thermal Energies -602.351212 Eh
Sum of electronic and thermal Enthalpies -602.350268 Eh
Sum of electronic and thermal Free Energies -602.401962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5198 -2.8444 -0.5485 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0564 -70.3072 -93.7346 -10.3973 -3.7756 -1.9568

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