GENERAL INFO

Title: 000275752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N3OP
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: -1286.89370214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.0798 -2.8778 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8329 -142.2416 -155.3932 0.0594 0.0519 -0.1026

JOB |

Energies

Energy Value Units
SCF Done: -1286.89305509 Eh
Zero-point correction 0.526198 Eh
Thermal correction to Energy 0.547955 Eh
Thermal correction to Enthalpy 0.548899 Eh
Thermal correction to Gibbs Free Energy 0.475303 Eh
Sum of electronic and zero-point Energies -1286.366857 Eh
Sum of electronic and thermal Energies -1286.345100 Eh
Sum of electronic and thermal Enthalpies -1286.344156 Eh
Sum of electronic and thermal Free Energies -1286.417752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 0.1187 -2.8763 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8292 -142.2639 -155.5504 -0.0153 0.0672 0.2894

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