GENERAL INFO

Title: 000298836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N2OP
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: -723.693844177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -0.6389 -0.0787 0.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7281 -58.0908 -66.9141 0.4428 -1.4011 -3.0831

JOB |

Energies

Energy Value Units
SCF Done: -723.693810627 Eh
Zero-point correction 0.183317 Eh
Thermal correction to Energy 0.195381 Eh
Thermal correction to Enthalpy 0.196325 Eh
Thermal correction to Gibbs Free Energy 0.144778 Eh
Sum of electronic and zero-point Energies -723.510494 Eh
Sum of electronic and thermal Energies -723.498430 Eh
Sum of electronic and thermal Enthalpies -723.497486 Eh
Sum of electronic and thermal Free Energies -723.549033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2697 0.5845 -0.0251 0.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7709 -58.4452 -66.4675 -0.8556 2.4937 2.9870

Report data Creative Commons License
This HTML file Creative Commons License