GENERAL INFO

Title: 000279021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Br2N5
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: -763.385177293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0834 1.2196 0.2787 3.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6829 -124.2188 -131.0435 -2.4859 -1.5931 1.3942

JOB |

Energies

Energy Value Units
SCF Done: -763.385151648 Eh
Zero-point correction 0.213277 Eh
Thermal correction to Energy 0.232017 Eh
Thermal correction to Enthalpy 0.232961 Eh
Thermal correction to Gibbs Free Energy 0.162894 Eh
Sum of electronic and zero-point Energies -763.171874 Eh
Sum of electronic and thermal Energies -763.153134 Eh
Sum of electronic and thermal Enthalpies -763.152190 Eh
Sum of electronic and thermal Free Energies -763.222257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 -1.2856 0.2649 3.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5763 -123.2683 -131.2739 0.0349 0.2582 -0.8240

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