GENERAL INFO

Title: 000042817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 O 2
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: -566.830498224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4121 -0.3158 -1.3068 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9029 -72.0623 -85.5832 -6.7155 3.4784 -9.7069

JOB |

Energies

Energy Value Units
SCF Done: -566.830558417 Eh
Zero-point correction 0.173044 Eh
Thermal correction to Energy 0.186835 Eh
Thermal correction to Enthalpy 0.187780 Eh
Thermal correction to Gibbs Free Energy 0.131437 Eh
Sum of electronic and zero-point Energies -566.657515 Eh
Sum of electronic and thermal Energies -566.643723 Eh
Sum of electronic and thermal Enthalpies -566.642779 Eh
Sum of electronic and thermal Free Energies -566.699122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 0.3457 -1.3314 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9649 -68.7697 -87.3339 3.7330 -0.2254 8.7154

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