GENERAL INFO

Title: 000245298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Br2NO3
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: -576.289664911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6551 -2.1829 0.0200 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4749 -98.3209 -96.4513 7.8414 0.5320 0.2338

JOB |

Energies

Energy Value Units
SCF Done: -576.289647680 Eh
Zero-point correction 0.113387 Eh
Thermal correction to Energy 0.125745 Eh
Thermal correction to Enthalpy 0.126689 Eh
Thermal correction to Gibbs Free Energy 0.073025 Eh
Sum of electronic and zero-point Energies -576.176261 Eh
Sum of electronic and thermal Energies -576.163903 Eh
Sum of electronic and thermal Enthalpies -576.162958 Eh
Sum of electronic and thermal Free Energies -576.216622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5684 -0.9531 0.0033 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6956 -72.5556 -96.4651 1.6825 -0.0060 0.0019

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