GENERAL INFO

Title: 000254241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20NO5P
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: -1354.38809841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0575 1.7977 3.4455 6.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3726 -141.8620 -136.2198 -18.4137 1.0226 -7.5412

JOB |

Energies

Energy Value Units
SCF Done: -1354.38804936 Eh
Zero-point correction 0.330896 Eh
Thermal correction to Energy 0.353752 Eh
Thermal correction to Enthalpy 0.354696 Eh
Thermal correction to Gibbs Free Energy 0.275505 Eh
Sum of electronic and zero-point Energies -1354.057153 Eh
Sum of electronic and thermal Energies -1354.034297 Eh
Sum of electronic and thermal Enthalpies -1354.033353 Eh
Sum of electronic and thermal Free Energies -1354.112545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1378 3.9204 2.8620 6.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8096 -133.9706 -147.9446 -6.4539 11.3304 -7.7866

Report data Creative Commons License
This HTML file Creative Commons License