GENERAL INFO

Title: 000284744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO3
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: -602.624121527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5944 -0.5965 -0.1211 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3341 -77.1002 -85.1622 15.2985 2.6404 0.5386

JOB |

Energies

Energy Value Units
SCF Done: -602.624086003 Eh
Zero-point correction 0.148703 Eh
Thermal correction to Energy 0.161481 Eh
Thermal correction to Enthalpy 0.162425 Eh
Thermal correction to Gibbs Free Energy 0.107941 Eh
Sum of electronic and zero-point Energies -602.475383 Eh
Sum of electronic and thermal Energies -602.462605 Eh
Sum of electronic and thermal Enthalpies -602.461661 Eh
Sum of electronic and thermal Free Energies -602.516145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 0.3490 -0.0016 2.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2123 -68.9743 -85.1474 -5.8175 -0.0001 0.0947

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