GENERAL INFO

Title: 000298429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N3O4P
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: -1394.61389105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5223 0.2279 0.0400 0.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6659 -129.3719 -153.1994 3.9229 0.7907 -1.7140

JOB |

Energies

Energy Value Units
SCF Done: -1394.61385496 Eh
Zero-point correction 0.447203 Eh
Thermal correction to Energy 0.475906 Eh
Thermal correction to Enthalpy 0.476850 Eh
Thermal correction to Gibbs Free Energy 0.380315 Eh
Sum of electronic and zero-point Energies -1394.166652 Eh
Sum of electronic and thermal Energies -1394.137949 Eh
Sum of electronic and thermal Enthalpies -1394.137005 Eh
Sum of electronic and thermal Free Energies -1394.233540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 0.5494 -0.0467 0.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6922 -130.2969 -153.2221 3.1433 -1.0229 1.4370

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