GENERAL INFO

Title: 000286778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N15P
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: -1746.75043925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 0.0037 -4.1936 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0496 -145.9323 -175.7792 0.8630 -0.2974 0.3950

JOB |

Energies

Energy Value Units
SCF Done: -1746.75038661 Eh
Zero-point correction 0.431088 Eh
Thermal correction to Energy 0.459871 Eh
Thermal correction to Enthalpy 0.460816 Eh
Thermal correction to Gibbs Free Energy 0.367538 Eh
Sum of electronic and zero-point Energies -1746.319299 Eh
Sum of electronic and thermal Energies -1746.290515 Eh
Sum of electronic and thermal Enthalpies -1746.289571 Eh
Sum of electronic and thermal Free Energies -1746.382848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 0.0669 4.1939 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4922 -145.5095 -175.3845 -0.6987 0.0039 -0.8492

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