GENERAL INFO

Title: 000267078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18BrN4O2P
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: -1457.41989098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5317 2.4117 0.6010 2.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3974 -157.9127 -180.4236 -0.0662 -14.5764 -13.0213

JOB |

Energies

Energy Value Units
SCF Done: -1457.41992588 Eh
Zero-point correction 0.338499 Eh
Thermal correction to Energy 0.363775 Eh
Thermal correction to Enthalpy 0.364719 Eh
Thermal correction to Gibbs Free Energy 0.277016 Eh
Sum of electronic and zero-point Energies -1457.081427 Eh
Sum of electronic and thermal Energies -1457.056151 Eh
Sum of electronic and thermal Enthalpies -1457.055207 Eh
Sum of electronic and thermal Free Energies -1457.142910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5465 2.0162 0.0450 2.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0808 -163.5613 -167.9059 -5.2989 -14.1810 10.2756

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