GENERAL INFO

Title: 000225300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26NO3P
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: -1207.63913681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1247 -0.4661 -3.3252 4.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0040 -128.8141 -137.7475 4.0200 -7.4111 0.7392

JOB |

Energies

Energy Value Units
SCF Done: -1207.63910823 Eh
Zero-point correction 0.388258 Eh
Thermal correction to Energy 0.411686 Eh
Thermal correction to Enthalpy 0.412630 Eh
Thermal correction to Gibbs Free Energy 0.330501 Eh
Sum of electronic and zero-point Energies -1207.250850 Eh
Sum of electronic and thermal Energies -1207.227423 Eh
Sum of electronic and thermal Enthalpies -1207.226478 Eh
Sum of electronic and thermal Free Energies -1207.308607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 1.6382 -2.8522 4.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6115 -129.7724 -137.3002 -5.0702 5.2836 2.8886

Report data Creative Commons License
This HTML file Creative Commons License