GENERAL INFO

Title: 000292604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2N
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: -466.173818041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7036 -3.3353 -0.0001 4.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9208 -84.8121 -99.2066 -7.5257 -0.0013 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -466.173794575 Eh
Zero-point correction 0.140810 Eh
Thermal correction to Energy 0.152011 Eh
Thermal correction to Enthalpy 0.152955 Eh
Thermal correction to Gibbs Free Energy 0.099971 Eh
Sum of electronic and zero-point Energies -466.032985 Eh
Sum of electronic and thermal Energies -466.021784 Eh
Sum of electronic and thermal Enthalpies -466.020840 Eh
Sum of electronic and thermal Free Energies -466.073823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0852 -0.0031 2.8552 4.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0868 -99.2049 -82.2466 0.0001 -2.0485 -0.0206

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