GENERAL INFO

Title: 000147701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 3 O 2 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: -1051.55509892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 -1.8538 5.0323 5.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9002 -107.7425 -110.9363 -2.0319 -5.5813 8.8082

JOB |

Energies

Energy Value Units
SCF Done: -1051.55510620 Eh
Zero-point correction 0.364878 Eh
Thermal correction to Energy 0.387138 Eh
Thermal correction to Enthalpy 0.388083 Eh
Thermal correction to Gibbs Free Energy 0.313817 Eh
Sum of electronic and zero-point Energies -1051.190228 Eh
Sum of electronic and thermal Energies -1051.167968 Eh
Sum of electronic and thermal Enthalpies -1051.167024 Eh
Sum of electronic and thermal Free Energies -1051.241289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 0.3398 5.2206 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1459 -100.8522 -112.6697 1.5595 -6.9859 -6.8804

Report data Creative Commons License
This HTML file Creative Commons License