GENERAL INFO

Title: 000241798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N3OP
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: -1129.76166765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1660 0.0856 1.6688 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6086 -115.4803 -134.8628 -0.7453 -0.2305 1.8913

JOB |

Energies

Energy Value Units
SCF Done: -1129.76169523 Eh
Zero-point correction 0.407601 Eh
Thermal correction to Energy 0.429117 Eh
Thermal correction to Enthalpy 0.430061 Eh
Thermal correction to Gibbs Free Energy 0.356647 Eh
Sum of electronic and zero-point Energies -1129.354094 Eh
Sum of electronic and thermal Energies -1129.332578 Eh
Sum of electronic and thermal Enthalpies -1129.331634 Eh
Sum of electronic and thermal Free Energies -1129.405048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 0.1046 -1.6616 1.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9270 -115.0676 -134.4729 0.8305 -0.2437 -1.2468

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