GENERAL INFO

Title: 000281231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18NO4P
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: -1201.86962226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4474 -2.0803 -0.0665 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5662 -109.6869 -128.7595 -15.8723 -7.9864 3.2305

JOB |

Energies

Energy Value Units
SCF Done: -1201.86956321 Eh
Zero-point correction 0.289609 Eh
Thermal correction to Energy 0.311598 Eh
Thermal correction to Enthalpy 0.312542 Eh
Thermal correction to Gibbs Free Energy 0.234109 Eh
Sum of electronic and zero-point Energies -1201.579955 Eh
Sum of electronic and thermal Energies -1201.557965 Eh
Sum of electronic and thermal Enthalpies -1201.557021 Eh
Sum of electronic and thermal Free Energies -1201.635454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9121 -1.7776 -0.7342 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2874 -119.3098 -126.6414 -8.8525 -12.3363 4.5090

Report data Creative Commons License
This HTML file Creative Commons License