GENERAL INFO

Title: 000123240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 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: -1426.55342334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0121 -0.2522 0.0224 0.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4980 -94.7794 -94.9277 -0.0684 -3.3055 0.1749

JOB |

Energies

Energy Value Units
SCF Done: -1426.55346835 Eh
Zero-point correction 0.240205 Eh
Thermal correction to Energy 0.259017 Eh
Thermal correction to Enthalpy 0.259961 Eh
Thermal correction to Gibbs Free Energy 0.191615 Eh
Sum of electronic and zero-point Energies -1426.313264 Eh
Sum of electronic and thermal Energies -1426.294452 Eh
Sum of electronic and thermal Enthalpies -1426.293507 Eh
Sum of electronic and thermal Free Energies -1426.361853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.2523 0.0211 0.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6760 -94.7899 -94.7543 -0.0947 3.3297 -0.2943

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