GENERAL INFO

Title: 000209625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 2 N 2 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: -746.923422065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 1.1542 -0.4996 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7259 -128.4622 -114.4710 6.8472 -0.4506 -4.4185

JOB |

Energies

Energy Value Units
SCF Done: -746.923409902 Eh
Zero-point correction 0.170243 Eh
Thermal correction to Energy 0.186101 Eh
Thermal correction to Enthalpy 0.187045 Eh
Thermal correction to Gibbs Free Energy 0.123734 Eh
Sum of electronic and zero-point Energies -746.753167 Eh
Sum of electronic and thermal Energies -746.737309 Eh
Sum of electronic and thermal Enthalpies -746.736365 Eh
Sum of electronic and thermal Free Energies -746.799676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8136 -1.1920 0.4480 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3327 -127.5486 -115.2032 -5.6126 -0.6534 -5.6405

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