GENERAL INFO

Title: 000275751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35N2O2P
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: -1306.75960047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1952 -0.1052 -2.7984 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8365 -140.1363 -155.0085 1.3778 -1.3048 0.6101

JOB |

Energies

Energy Value Units
SCF Done: -1306.75918373 Eh
Zero-point correction 0.513879 Eh
Thermal correction to Energy 0.536432 Eh
Thermal correction to Enthalpy 0.537376 Eh
Thermal correction to Gibbs Free Energy 0.461121 Eh
Sum of electronic and zero-point Energies -1306.245305 Eh
Sum of electronic and thermal Energies -1306.222752 Eh
Sum of electronic and thermal Enthalpies -1306.221808 Eh
Sum of electronic and thermal Free Energies -1306.298063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 0.0719 -2.8658 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4134 -139.8100 -154.9395 1.4264 -2.2003 0.5107

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