GENERAL INFO

Title: 000214764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N4O5P2
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: -1899.82438835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8382 0.2940 -4.0121 4.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2755 -171.2488 -181.9387 -0.1573 -2.6380 3.4892

JOB |

Energies

Energy Value Units
SCF Done: -1899.82453483 Eh
Zero-point correction 0.395153 Eh
Thermal correction to Energy 0.423805 Eh
Thermal correction to Enthalpy 0.424749 Eh
Thermal correction to Gibbs Free Energy 0.332120 Eh
Sum of electronic and zero-point Energies -1899.429381 Eh
Sum of electronic and thermal Energies -1899.400730 Eh
Sum of electronic and thermal Enthalpies -1899.399786 Eh
Sum of electronic and thermal Free Energies -1899.492415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9693 0.7164 -3.9275 4.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3035 -171.3435 -179.6876 -3.9089 -4.1080 5.1128

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