GENERAL INFO

Title: 000221512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Br2N
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: -312.759486236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.4032 -0.0467 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5087 -57.4025 -76.2622 -0.0013 0.0019 -0.1710

JOB |

Energies

Energy Value Units
SCF Done: -312.759486208 Eh
Zero-point correction 0.094904 Eh
Thermal correction to Energy 0.103883 Eh
Thermal correction to Enthalpy 0.104827 Eh
Thermal correction to Gibbs Free Energy 0.058833 Eh
Sum of electronic and zero-point Energies -312.664583 Eh
Sum of electronic and thermal Energies -312.655603 Eh
Sum of electronic and thermal Enthalpies -312.654659 Eh
Sum of electronic and thermal Free Energies -312.700653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.4033 0.0334 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5087 -51.1318 -76.2628 0.0000 0.0001 0.1489

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