GENERAL INFO

Title: 000246550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H36N3P
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: -1097.48647805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 -0.0276 -1.4427 1.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7893 -126.8550 -128.7656 0.0490 0.1231 -0.0927

JOB |

Energies

Energy Value Units
SCF Done: -1097.48639321 Eh
Zero-point correction 0.493248 Eh
Thermal correction to Energy 0.520682 Eh
Thermal correction to Enthalpy 0.521626 Eh
Thermal correction to Gibbs Free Energy 0.430583 Eh
Sum of electronic and zero-point Energies -1096.993145 Eh
Sum of electronic and thermal Energies -1096.965711 Eh
Sum of electronic and thermal Enthalpies -1096.964767 Eh
Sum of electronic and thermal Free Energies -1097.055810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 -0.0012 -1.4467 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8010 -126.8336 -128.7404 -0.0561 0.0397 -0.0208

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