GENERAL INFO

Title: 000015355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 3 P 1
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: -744.257941334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 0.0532 0.6223 0.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5525 -68.9807 -72.6828 -0.0017 0.2593 -0.2804

JOB |

Energies

Energy Value Units
SCF Done: -744.257966755 Eh
Zero-point correction 0.243304 Eh
Thermal correction to Energy 0.258183 Eh
Thermal correction to Enthalpy 0.259127 Eh
Thermal correction to Gibbs Free Energy 0.202946 Eh
Sum of electronic and zero-point Energies -744.014662 Eh
Sum of electronic and thermal Energies -743.999784 Eh
Sum of electronic and thermal Enthalpies -743.998840 Eh
Sum of electronic and thermal Free Energies -744.055021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.3246 0.6296 0.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9600 -68.6054 -72.6299 0.0100 -0.0012 0.2384

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