GENERAL INFO

Title: 000223752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Br2N6
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: -1048.24839691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4010 -0.1568 -0.0061 4.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3193 -151.1774 -174.3100 4.8734 0.5449 -9.0392

JOB |

Energies

Energy Value Units
SCF Done: -1048.24839335 Eh
Zero-point correction 0.291653 Eh
Thermal correction to Energy 0.314470 Eh
Thermal correction to Enthalpy 0.315414 Eh
Thermal correction to Gibbs Free Energy 0.235024 Eh
Sum of electronic and zero-point Energies -1047.956741 Eh
Sum of electronic and thermal Energies -1047.933923 Eh
Sum of electronic and thermal Enthalpies -1047.932979 Eh
Sum of electronic and thermal Free Energies -1048.013369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4008 0.1624 0.0016 4.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8639 -151.6932 -173.8347 -5.1128 -0.3882 -9.6159

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