GENERAL INFO

Title: 000219232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N2O4P
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: -1222.66773012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7646 0.0847 -1.7021 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8115 -129.8726 -125.7993 6.1288 -4.4539 -4.5228

JOB |

Energies

Energy Value Units
SCF Done: -1222.66768170 Eh
Zero-point correction 0.373864 Eh
Thermal correction to Energy 0.394452 Eh
Thermal correction to Enthalpy 0.395396 Eh
Thermal correction to Gibbs Free Energy 0.322773 Eh
Sum of electronic and zero-point Energies -1222.293818 Eh
Sum of electronic and thermal Energies -1222.273230 Eh
Sum of electronic and thermal Enthalpies -1222.272286 Eh
Sum of electronic and thermal Free Energies -1222.344908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 -0.1380 -1.7807 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7027 -132.2420 -125.9914 -2.1781 -6.9472 -1.5255

Report data Creative Commons License
This HTML file Creative Commons License