GENERAL INFO

Title: 000260957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N3O3P
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: -1201.57522424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3343 -0.1563 1.1887 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3405 -133.6507 -119.2207 0.9557 7.5900 -0.0772

JOB |

Energies

Energy Value Units
SCF Done: -1201.57517433 Eh
Zero-point correction 0.365284 Eh
Thermal correction to Energy 0.384795 Eh
Thermal correction to Enthalpy 0.385740 Eh
Thermal correction to Gibbs Free Energy 0.316425 Eh
Sum of electronic and zero-point Energies -1201.209890 Eh
Sum of electronic and thermal Energies -1201.190379 Eh
Sum of electronic and thermal Enthalpies -1201.189435 Eh
Sum of electronic and thermal Free Energies -1201.258750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2000 -0.3408 -1.1813 1.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2146 -136.2816 -119.7917 1.6825 -1.4218 7.9534

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