GENERAL INFO

Title: 000191344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115201
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: -566.844743718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6808 5.2206 0.6124 7.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5988 -87.7959 -88.4478 2.2775 -2.1951 0.4922

JOB |

Energies

Energy Value Units
SCF Done: -566.844716972 Eh
Zero-point correction 0.174766 Eh
Thermal correction to Energy 0.187757 Eh
Thermal correction to Enthalpy 0.188701 Eh
Thermal correction to Gibbs Free Energy 0.133777 Eh
Sum of electronic and zero-point Energies -566.669951 Eh
Sum of electronic and thermal Energies -566.656960 Eh
Sum of electronic and thermal Enthalpies -566.656016 Eh
Sum of electronic and thermal Free Energies -566.710940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6809 -5.2563 -0.0007 7.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2875 -87.8261 -88.8240 2.8823 -0.0122 -0.0274

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