GENERAL INFO

Title: 000195028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118764
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: -641.976530478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2774 2.3043 -0.2618 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3963 -83.2501 -93.0617 -8.3012 -4.3846 4.7915

JOB |

Energies

Energy Value Units
SCF Done: -641.976529360 Eh
Zero-point correction 0.177785 Eh
Thermal correction to Energy 0.192179 Eh
Thermal correction to Enthalpy 0.193123 Eh
Thermal correction to Gibbs Free Energy 0.133066 Eh
Sum of electronic and zero-point Energies -641.798744 Eh
Sum of electronic and thermal Energies -641.784350 Eh
Sum of electronic and thermal Enthalpies -641.783406 Eh
Sum of electronic and thermal Free Energies -641.843464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0886 -2.3308 0.1214 2.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2647 -85.1432 -93.3577 11.2605 5.0607 4.3846

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