GENERAL INFO

Title: 000209142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Br 3 N 3 P 3
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: -1921.60340913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4242 0.1407 -9.0460 9.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8614 -176.4869 -227.3035 0.0933 -6.6197 0.8399

JOB |

Energies

Energy Value Units
SCF Done: -1921.60339019 Eh
Zero-point correction 0.288373 Eh
Thermal correction to Energy 0.315275 Eh
Thermal correction to Enthalpy 0.316219 Eh
Thermal correction to Gibbs Free Energy 0.224781 Eh
Sum of electronic and zero-point Energies -1921.315017 Eh
Sum of electronic and thermal Energies -1921.288116 Eh
Sum of electronic and thermal Enthalpies -1921.287171 Eh
Sum of electronic and thermal Free Energies -1921.378609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 -0.0171 -9.1602 9.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4816 -177.9922 -210.8390 -0.0606 0.0088 0.4985

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