GENERAL INFO

Title: 000230665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H19N4O2P
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: -987.916425655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6600 -2.8112 -5.7888 6.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8000 -86.0552 -102.0743 5.8362 1.9473 1.2628

JOB |

Energies

Energy Value Units
SCF Done: -987.916426048 Eh
Zero-point correction 0.274181 Eh
Thermal correction to Energy 0.293556 Eh
Thermal correction to Enthalpy 0.294500 Eh
Thermal correction to Gibbs Free Energy 0.226711 Eh
Sum of electronic and zero-point Energies -987.642245 Eh
Sum of electronic and thermal Energies -987.622870 Eh
Sum of electronic and thermal Enthalpies -987.621926 Eh
Sum of electronic and thermal Free Energies -987.689715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4256 -3.5225 -5.2352 6.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6214 -86.2414 -102.7697 5.8663 -1.8913 -1.9115

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