GENERAL INFO

Title: 000052688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 4 P 1
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: -893.885878366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4496 1.9066 -2.0548 3.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7760 -81.5385 -70.7930 2.4186 1.1938 -1.3435

JOB |

Energies

Energy Value Units
SCF Done: -893.885824875 Eh
Zero-point correction 0.177376 Eh
Thermal correction to Energy 0.190818 Eh
Thermal correction to Enthalpy 0.191762 Eh
Thermal correction to Gibbs Free Energy 0.138633 Eh
Sum of electronic and zero-point Energies -893.708449 Eh
Sum of electronic and thermal Energies -893.695007 Eh
Sum of electronic and thermal Enthalpies -893.694063 Eh
Sum of electronic and thermal Free Energies -893.747192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4295 -2.0322 -1.9450 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2099 -80.8669 -70.6188 3.6871 -2.1572 0.8450

Report data Creative Commons License
This HTML file Creative Commons License