GENERAL INFO

Title: 000228465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142316
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: -657.750467354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3036 0.0581 0.1511 0.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6691 -104.3651 -96.1754 -11.6209 -3.0464 -5.1046

JOB |

Energies

Energy Value Units
SCF Done: -657.750465073 Eh
Zero-point correction 0.151864 Eh
Thermal correction to Energy 0.164627 Eh
Thermal correction to Enthalpy 0.165571 Eh
Thermal correction to Gibbs Free Energy 0.110732 Eh
Sum of electronic and zero-point Energies -657.598601 Eh
Sum of electronic and thermal Energies -657.585838 Eh
Sum of electronic and thermal Enthalpies -657.584894 Eh
Sum of electronic and thermal Free Energies -657.639734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 -0.0399 0.1548 0.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3228 -105.1587 -96.4075 -11.2586 2.9082 5.3884

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