GENERAL INFO

Title: 000297604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrN4
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: -849.908285409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3593 -0.4545 -3.7097 3.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3294 -134.7125 -129.9694 -0.3091 0.5769 4.1015

JOB |

Energies

Energy Value Units
SCF Done: -849.908242549 Eh
Zero-point correction 0.279160 Eh
Thermal correction to Energy 0.296606 Eh
Thermal correction to Enthalpy 0.297550 Eh
Thermal correction to Gibbs Free Energy 0.230849 Eh
Sum of electronic and zero-point Energies -849.629082 Eh
Sum of electronic and thermal Energies -849.611637 Eh
Sum of electronic and thermal Enthalpies -849.610692 Eh
Sum of electronic and thermal Free Energies -849.677394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5873 0.3057 3.6334 3.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6978 -134.7315 -130.0590 2.7212 4.4028 5.0249

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