GENERAL INFO

Title: 000262341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162341
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: -602.708854304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1547 -2.1668 -1.6814 4.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2088 -76.3608 -87.2278 -3.8607 3.4341 -0.8326

JOB |

Energies

Energy Value Units
SCF Done: -602.708858700 Eh
Zero-point correction 0.149488 Eh
Thermal correction to Energy 0.162527 Eh
Thermal correction to Enthalpy 0.163472 Eh
Thermal correction to Gibbs Free Energy 0.109397 Eh
Sum of electronic and zero-point Energies -602.559370 Eh
Sum of electronic and thermal Energies -602.546331 Eh
Sum of electronic and thermal Enthalpies -602.545387 Eh
Sum of electronic and thermal Free Energies -602.599462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8844 -3.9421 0.9624 4.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8549 -81.9533 -87.7187 3.1477 4.7410 0.0585

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