GENERAL INFO

Title: 000242271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N2O2P
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: -798.840174573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1418 1.7590 -5.1490 5.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5858 -66.2593 -78.2409 -2.4924 -4.9875 4.2542

JOB |

Energies

Energy Value Units
SCF Done: -798.840157274 Eh
Zero-point correction 0.190050 Eh
Thermal correction to Energy 0.201838 Eh
Thermal correction to Enthalpy 0.202782 Eh
Thermal correction to Gibbs Free Energy 0.153069 Eh
Sum of electronic and zero-point Energies -798.650107 Eh
Sum of electronic and thermal Energies -798.638319 Eh
Sum of electronic and thermal Enthalpies -798.637375 Eh
Sum of electronic and thermal Free Energies -798.687088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3003 -0.1008 -5.3755 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2485 -65.1033 -78.7960 -3.6369 3.9931 -0.3839

Report data Creative Commons License
This HTML file Creative Commons License