GENERAL INFO

Title: 000223259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Br2N2
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: -407.308193052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2932 -0.6983 -0.0627 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3700 -77.6657 -86.5905 -3.1988 -0.4259 0.2430

JOB |

Energies

Energy Value Units
SCF Done: -407.308205554 Eh
Zero-point correction 0.137836 Eh
Thermal correction to Energy 0.149925 Eh
Thermal correction to Enthalpy 0.150869 Eh
Thermal correction to Gibbs Free Energy 0.098162 Eh
Sum of electronic and zero-point Energies -407.170370 Eh
Sum of electronic and thermal Energies -407.158281 Eh
Sum of electronic and thermal Enthalpies -407.157337 Eh
Sum of electronic and thermal Free Energies -407.210043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 0.6663 -0.0009 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2606 -77.0983 -86.6132 3.9149 -0.0062 -0.0084

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