GENERAL INFO

Title: 000145419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 2 O 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: -1075.75964063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1503 0.8753 -3.4029 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7719 -115.9444 -124.9903 -0.9805 0.4072 2.0842

JOB |

Energies

Energy Value Units
SCF Done: -1075.75948235 Eh
Zero-point correction 0.411245 Eh
Thermal correction to Energy 0.435183 Eh
Thermal correction to Enthalpy 0.436127 Eh
Thermal correction to Gibbs Free Energy 0.355806 Eh
Sum of electronic and zero-point Energies -1075.348237 Eh
Sum of electronic and thermal Energies -1075.324300 Eh
Sum of electronic and thermal Enthalpies -1075.323355 Eh
Sum of electronic and thermal Free Energies -1075.403676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 -2.9193 1.9504 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6361 -122.5909 -118.9250 0.6889 0.1361 4.8013

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