GENERAL INFO

Title: 000145405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 4 P 2
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: -1296.95059890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0020 0.0357 0.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8828 -109.4820 -117.7493 0.4834 -0.0336 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -1296.95025181 Eh
Zero-point correction 0.355799 Eh
Thermal correction to Energy 0.379974 Eh
Thermal correction to Enthalpy 0.380919 Eh
Thermal correction to Gibbs Free Energy 0.302427 Eh
Sum of electronic and zero-point Energies -1296.594453 Eh
Sum of electronic and thermal Energies -1296.570277 Eh
Sum of electronic and thermal Enthalpies -1296.569333 Eh
Sum of electronic and thermal Free Energies -1296.647825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0020 0.0359 0.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8004 -109.5725 -117.7564 -0.0648 0.0064 0.0019

Report data Creative Commons License
This HTML file Creative Commons License