GENERAL INFO

Title: 000142458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 1 P 1
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: -1176.07078172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9295 0.2113 1.9357 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8837 -145.4288 -141.8315 3.2472 1.3328 3.2828

JOB |

Energies

Energy Value Units
SCF Done: -1176.07073354 Eh
Zero-point correction 0.476795 Eh
Thermal correction to Energy 0.500096 Eh
Thermal correction to Enthalpy 0.501040 Eh
Thermal correction to Gibbs Free Energy 0.423447 Eh
Sum of electronic and zero-point Energies -1175.593939 Eh
Sum of electronic and thermal Energies -1175.570638 Eh
Sum of electronic and thermal Enthalpies -1175.569694 Eh
Sum of electronic and thermal Free Energies -1175.647287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9661 -0.3491 1.8582 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5372 -144.9854 -142.2801 3.7060 -0.6811 -3.3860

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