GENERAL INFO

Title: 000187714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 1 O 10 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: -1734.83648900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9000 2.2012 -1.3194 3.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1742 -176.8975 -162.4442 2.7145 -25.5364 7.0441

JOB |

Energies

Energy Value Units
SCF Done: -1734.83652914 Eh
Zero-point correction 0.439332 Eh
Thermal correction to Energy 0.469717 Eh
Thermal correction to Enthalpy 0.470661 Eh
Thermal correction to Gibbs Free Energy 0.377300 Eh
Sum of electronic and zero-point Energies -1734.397197 Eh
Sum of electronic and thermal Energies -1734.366813 Eh
Sum of electronic and thermal Enthalpies -1734.365868 Eh
Sum of electronic and thermal Free Energies -1734.459229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9664 0.5693 2.4504 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4364 -164.3602 -179.0553 21.1814 8.0678 -3.6403

Report data Creative Commons License
This HTML file Creative Commons License