GENERAL INFO

Title: 000182682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 4 O 3 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: -1754.49162180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1594 -0.5792 -2.5041 2.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9896 -170.4520 -152.0442 8.6970 -0.3765 1.3889

JOB |

Energies

Energy Value Units
SCF Done: -1754.49144646 Eh
Zero-point correction 0.483567 Eh
Thermal correction to Energy 0.508278 Eh
Thermal correction to Enthalpy 0.509222 Eh
Thermal correction to Gibbs Free Energy 0.426979 Eh
Sum of electronic and zero-point Energies -1754.007880 Eh
Sum of electronic and thermal Energies -1753.983168 Eh
Sum of electronic and thermal Enthalpies -1753.982224 Eh
Sum of electronic and thermal Free Energies -1754.064468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1856 2.5594 0.0505 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3743 -152.6356 -169.8345 1.3918 8.9621 -2.6239

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