GENERAL INFO

Title: 000142045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 O 1 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: -803.393947407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2557 -0.8761 -0.4673 1.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5131 -72.8582 -78.5291 0.5735 1.9865 -0.2601

JOB |

Energies

Energy Value Units
SCF Done: -803.393861468 Eh
Zero-point correction 0.258414 Eh
Thermal correction to Energy 0.274925 Eh
Thermal correction to Enthalpy 0.275870 Eh
Thermal correction to Gibbs Free Energy 0.214163 Eh
Sum of electronic and zero-point Energies -803.135447 Eh
Sum of electronic and thermal Energies -803.118936 Eh
Sum of electronic and thermal Enthalpies -803.117992 Eh
Sum of electronic and thermal Free Energies -803.179698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 -0.7700 -0.6100 1.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2789 -72.7850 -79.0253 0.5547 1.2103 0.5722

Report data Creative Commons License
This HTML file Creative Commons License