GENERAL INFO

Title: 000220565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16BrN3
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: -795.816771648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1326 -0.1566 0.1244 10.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7712 -126.7674 -121.4867 0.2142 -0.5776 -10.3811

JOB |

Energies

Energy Value Units
SCF Done: -795.816787355 Eh
Zero-point correction 0.281305 Eh
Thermal correction to Energy 0.300565 Eh
Thermal correction to Enthalpy 0.301509 Eh
Thermal correction to Gibbs Free Energy 0.230513 Eh
Sum of electronic and zero-point Energies -795.535482 Eh
Sum of electronic and thermal Energies -795.516222 Eh
Sum of electronic and thermal Enthalpies -795.515278 Eh
Sum of electronic and thermal Free Energies -795.586274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1342 -0.0634 0.0072 10.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7086 -113.3816 -134.8388 -0.5295 0.0654 -0.0233

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