GENERAL INFO

Title: 000099412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 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: -1524.19252672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 -0.2763 -0.0223 0.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7729 -224.7056 -151.4987 -3.4314 -30.0286 0.5359

JOB |

Energies

Energy Value Units
SCF Done: -1524.19253043 Eh
Zero-point correction 0.368359 Eh
Thermal correction to Energy 0.396750 Eh
Thermal correction to Enthalpy 0.397695 Eh
Thermal correction to Gibbs Free Energy 0.300815 Eh
Sum of electronic and zero-point Energies -1523.824171 Eh
Sum of electronic and thermal Energies -1523.795780 Eh
Sum of electronic and thermal Enthalpies -1523.794836 Eh
Sum of electronic and thermal Free Energies -1523.891716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0660 -0.2759 0.0225 0.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5285 -224.6549 -152.7954 3.6025 -31.4573 -0.9776

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