GENERAL INFO

Title: 000026741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 2 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: -507.697685383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0359 -1.9273 1.8640 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2595 -79.5822 -76.7870 2.4630 -1.3317 -4.6481

JOB |

Energies

Energy Value Units
SCF Done: -507.697700299 Eh
Zero-point correction 0.159078 Eh
Thermal correction to Energy 0.171185 Eh
Thermal correction to Enthalpy 0.172129 Eh
Thermal correction to Gibbs Free Energy 0.117778 Eh
Sum of electronic and zero-point Energies -507.538623 Eh
Sum of electronic and thermal Energies -507.526516 Eh
Sum of electronic and thermal Enthalpies -507.525571 Eh
Sum of electronic and thermal Free Energies -507.579922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1938 2.5521 0.0757 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7981 -74.1701 -82.4656 -6.0077 -0.0594 -2.1156

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