GENERAL INFO

Title: 000259412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO3
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: -678.815125577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6522 1.0181 2.1914 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2578 -89.9403 -94.8894 10.6008 4.6986 -4.3655

JOB |

Energies

Energy Value Units
SCF Done: -678.815080986 Eh
Zero-point correction 0.160508 Eh
Thermal correction to Energy 0.174790 Eh
Thermal correction to Enthalpy 0.175734 Eh
Thermal correction to Gibbs Free Energy 0.116293 Eh
Sum of electronic and zero-point Energies -678.654573 Eh
Sum of electronic and thermal Energies -678.640291 Eh
Sum of electronic and thermal Enthalpies -678.639347 Eh
Sum of electronic and thermal Free Energies -678.698788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7922 0.9267 -2.0530 3.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8905 -86.6547 -98.2382 -4.1533 7.8170 2.7567

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