GENERAL INFO

Title: 000245787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152164
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: -678.845016230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1333 -2.5073 -0.0004 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9898 -94.6435 -99.5060 5.3278 -0.0042 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -678.845007737 Eh
Zero-point correction 0.161310 Eh
Thermal correction to Energy 0.175418 Eh
Thermal correction to Enthalpy 0.176362 Eh
Thermal correction to Gibbs Free Energy 0.117423 Eh
Sum of electronic and zero-point Energies -678.683698 Eh
Sum of electronic and thermal Energies -678.669590 Eh
Sum of electronic and thermal Enthalpies -678.668646 Eh
Sum of electronic and thermal Free Energies -678.727585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1739 2.4886 0.0010 2.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4409 -94.2813 -99.5058 -2.3735 0.0047 0.0001

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