GENERAL INFO

Title: 000075746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 2 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: -692.527334216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4309 2.1307 -0.9648 4.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1154 -116.3674 -115.8176 1.7544 6.7701 -0.5679

JOB |

Energies

Energy Value Units
SCF Done: -692.527326142 Eh
Zero-point correction 0.157482 Eh
Thermal correction to Energy 0.172765 Eh
Thermal correction to Enthalpy 0.173709 Eh
Thermal correction to Gibbs Free Energy 0.111979 Eh
Sum of electronic and zero-point Energies -692.369844 Eh
Sum of electronic and thermal Energies -692.354561 Eh
Sum of electronic and thermal Enthalpies -692.353617 Eh
Sum of electronic and thermal Free Energies -692.415347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7728 -1.7326 -0.0742 4.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5744 -115.0778 -116.6875 0.4876 -7.0766 1.8257

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