GENERAL INFO

Title: 000238027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N7P3
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: -2030.61022845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1886 0.0044 -0.0009 0.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4217 -163.4333 -160.5254 7.4745 0.4486 -0.8067

JOB |

Energies

Energy Value Units
SCF Done: -2030.61005440 Eh
Zero-point correction 0.412958 Eh
Thermal correction to Energy 0.442431 Eh
Thermal correction to Enthalpy 0.443376 Eh
Thermal correction to Gibbs Free Energy 0.350682 Eh
Sum of electronic and zero-point Energies -2030.197097 Eh
Sum of electronic and thermal Energies -2030.167623 Eh
Sum of electronic and thermal Enthalpies -2030.166679 Eh
Sum of electronic and thermal Free Energies -2030.259373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -0.0874 0.0366 0.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0062 -157.7908 -160.4829 -1.2933 0.0695 -0.3211

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