GENERAL INFO

Title: 000206838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrN2O2
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: -657.813622449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 0.2808 0.5680 0.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7997 -97.0737 -91.4921 -0.9151 -2.1834 3.8761

JOB |

Energies

Energy Value Units
SCF Done: -657.813643917 Eh
Zero-point correction 0.153592 Eh
Thermal correction to Energy 0.166201 Eh
Thermal correction to Enthalpy 0.167145 Eh
Thermal correction to Gibbs Free Energy 0.112686 Eh
Sum of electronic and zero-point Energies -657.660052 Eh
Sum of electronic and thermal Energies -657.647443 Eh
Sum of electronic and thermal Enthalpies -657.646499 Eh
Sum of electronic and thermal Free Energies -657.700958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8623 -0.4470 0.0044 0.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4340 -89.8615 -99.0563 -2.4635 -0.0086 0.0141

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