GENERAL INFO

Title: 000200733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 O 4 P 2
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: -1642.85561243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8404 0.4899 -5.0821 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6050 -143.7562 -161.7122 -7.9277 -0.9769 -4.0302

JOB |

Energies

Energy Value Units
SCF Done: -1642.85547249 Eh
Zero-point correction 0.433125 Eh
Thermal correction to Energy 0.459960 Eh
Thermal correction to Enthalpy 0.460905 Eh
Thermal correction to Gibbs Free Energy 0.372693 Eh
Sum of electronic and zero-point Energies -1642.422347 Eh
Sum of electronic and thermal Energies -1642.395512 Eh
Sum of electronic and thermal Enthalpies -1642.394568 Eh
Sum of electronic and thermal Free Energies -1642.482779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 1.8640 -4.7901 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5437 -141.3878 -161.9162 -7.5717 -4.8092 1.9349

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