GENERAL INFO

Title: 000186074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 N 2 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: -698.475610508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8038 -0.8303 0.9514 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0634 -110.5909 -98.1811 0.3606 -5.4631 -2.5258

JOB |

Energies

Energy Value Units
SCF Done: -698.475600169 Eh
Zero-point correction 0.217086 Eh
Thermal correction to Energy 0.233267 Eh
Thermal correction to Enthalpy 0.234211 Eh
Thermal correction to Gibbs Free Energy 0.172156 Eh
Sum of electronic and zero-point Energies -698.258514 Eh
Sum of electronic and thermal Energies -698.242333 Eh
Sum of electronic and thermal Enthalpies -698.241389 Eh
Sum of electronic and thermal Free Energies -698.303445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4479 1.3535 -0.9582 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9544 -107.4201 -98.0695 -5.9126 3.9859 -4.7978

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