GENERAL INFO

Title: 000047283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.349488979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5602 3.2896 -1.5218 5.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9101 -78.3755 -94.6058 4.8587 -0.7543 -2.6510

JOB |

Energies

Energy Value Units
SCF Done: -586.349457591 Eh
Zero-point correction 0.214529 Eh
Thermal correction to Energy 0.227495 Eh
Thermal correction to Enthalpy 0.228439 Eh
Thermal correction to Gibbs Free Energy 0.172665 Eh
Sum of electronic and zero-point Energies -586.134929 Eh
Sum of electronic and thermal Energies -586.121962 Eh
Sum of electronic and thermal Enthalpies -586.121018 Eh
Sum of electronic and thermal Free Energies -586.176793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3791 3.8021 0.6749 9.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1811 -45.2297 -95.1333 0.0946 -0.8246 -0.8554

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