GENERAL INFO

Title: 000053990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1283.15703680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0214 -0.1317 -3.4682 11.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0670 -112.7669 -115.5703 5.8393 -16.0558 -2.3324

JOB |

Energies

Energy Value Units
SCF Done: -1283.15691180 Eh
Zero-point correction 0.403474 Eh
Thermal correction to Energy 0.429125 Eh
Thermal correction to Enthalpy 0.430069 Eh
Thermal correction to Gibbs Free Energy 0.344627 Eh
Sum of electronic and zero-point Energies -1282.753438 Eh
Sum of electronic and thermal Energies -1282.727787 Eh
Sum of electronic and thermal Enthalpies -1282.726843 Eh
Sum of electronic and thermal Free Energies -1282.812285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6778 -0.0812 -2.8325 12.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5741 -113.3477 -117.2211 -2.3211 11.1703 -1.6591

Report data Creative Commons License
This HTML file Creative Commons License