GENERAL INFO

Title: 000045013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 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: -641.975477367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2256 -0.1952 -3.6418 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2468 -69.9133 -99.3455 -10.2871 7.5026 1.3614

JOB |

Energies

Energy Value Units
SCF Done: -641.975513570 Eh
Zero-point correction 0.179170 Eh
Thermal correction to Energy 0.192856 Eh
Thermal correction to Enthalpy 0.193800 Eh
Thermal correction to Gibbs Free Energy 0.137208 Eh
Sum of electronic and zero-point Energies -641.796344 Eh
Sum of electronic and thermal Energies -641.782658 Eh
Sum of electronic and thermal Enthalpies -641.781714 Eh
Sum of electronic and thermal Free Energies -641.838305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8334 0.2036 -3.8539 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9285 -68.2978 -99.0012 -7.0763 -10.4077 -3.3914

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