GENERAL INFO

Title: 000227728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24NO3P
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: -1054.21888235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6594 -3.9018 2.4741 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0870 -109.7919 -116.2915 -10.6277 5.2371 2.9947

JOB |

Energies

Energy Value Units
SCF Done: -1054.21884283 Eh
Zero-point correction 0.343519 Eh
Thermal correction to Energy 0.364275 Eh
Thermal correction to Enthalpy 0.365219 Eh
Thermal correction to Gibbs Free Energy 0.291065 Eh
Sum of electronic and zero-point Energies -1053.875324 Eh
Sum of electronic and thermal Energies -1053.854568 Eh
Sum of electronic and thermal Enthalpies -1053.853624 Eh
Sum of electronic and thermal Free Energies -1053.927778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7212 2.9367 3.1930 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4628 -111.4839 -115.4322 6.8871 -4.2344 -4.6792

Report data Creative Commons License
This HTML file Creative Commons License