GENERAL INFO

Title: 000085513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 2 O 2 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: -1227.01646268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8983 -2.2726 -1.9005 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2013 -124.4029 -139.4872 1.9253 4.9628 0.8553

JOB |

Energies

Energy Value Units
SCF Done: -1227.01627586 Eh
Zero-point correction 0.427442 Eh
Thermal correction to Energy 0.452638 Eh
Thermal correction to Enthalpy 0.453582 Eh
Thermal correction to Gibbs Free Energy 0.369183 Eh
Sum of electronic and zero-point Energies -1226.588834 Eh
Sum of electronic and thermal Energies -1226.563638 Eh
Sum of electronic and thermal Enthalpies -1226.562693 Eh
Sum of electronic and thermal Free Energies -1226.647093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3461 -2.7680 -1.7026 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1602 -127.0201 -138.7615 4.0818 5.0611 -1.1165

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