GENERAL INFO

Title: 000249867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153068
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: -1286.72136170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9153 -0.5050 -2.7985 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3671 -143.0931 -156.3664 0.5838 3.6114 0.3669

JOB |

Energies

Energy Value Units
SCF Done: -1286.72128713 Eh
Zero-point correction 0.513220 Eh
Thermal correction to Energy 0.542204 Eh
Thermal correction to Enthalpy 0.543148 Eh
Thermal correction to Gibbs Free Energy 0.449831 Eh
Sum of electronic and zero-point Energies -1286.208067 Eh
Sum of electronic and thermal Energies -1286.179083 Eh
Sum of electronic and thermal Enthalpies -1286.178139 Eh
Sum of electronic and thermal Free Energies -1286.271456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 0.3442 -2.8498 2.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0806 -142.9457 -156.3735 0.8645 -2.4694 -1.1145

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