GENERAL INFO

Title: 000054210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34912
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: -507.751559989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8145 -5.4718 0.0000 6.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9589 -72.1134 -84.6158 10.5502 0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -507.751561928 Eh
Zero-point correction 0.158957 Eh
Thermal correction to Energy 0.171101 Eh
Thermal correction to Enthalpy 0.172045 Eh
Thermal correction to Gibbs Free Energy 0.119390 Eh
Sum of electronic and zero-point Energies -507.592605 Eh
Sum of electronic and thermal Energies -507.580461 Eh
Sum of electronic and thermal Enthalpies -507.579517 Eh
Sum of electronic and thermal Free Energies -507.632172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4941 5.0646 0.0000 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6977 -73.5833 -84.6149 -15.3711 -0.0010 0.0009

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