GENERAL INFO

Title: 000281227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N2O3P
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: -1259.29314093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2928 1.2097 -7.0310 11.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6170 -129.6993 -141.4536 -2.5553 -17.3851 -2.6689

JOB |

Energies

Energy Value Units
SCF Done: -1259.29320936 Eh
Zero-point correction 0.335283 Eh
Thermal correction to Energy 0.359945 Eh
Thermal correction to Enthalpy 0.360889 Eh
Thermal correction to Gibbs Free Energy 0.276789 Eh
Sum of electronic and zero-point Energies -1258.957927 Eh
Sum of electronic and thermal Energies -1258.933265 Eh
Sum of electronic and thermal Enthalpies -1258.932320 Eh
Sum of electronic and thermal Free Energies -1259.016420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4647 3.6810 5.8401 11.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9905 -130.2903 -141.9462 -6.7877 -15.3306 -3.1124

Report data Creative Commons License
This HTML file Creative Commons License