GENERAL INFO

Title: 000283882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14NO3P
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: -934.054996412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4591 3.4882 0.1971 6.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1628 -89.2970 -86.0962 6.7932 1.7889 -0.2892

JOB |

Energies

Energy Value Units
SCF Done: -934.055026504 Eh
Zero-point correction 0.214656 Eh
Thermal correction to Energy 0.229698 Eh
Thermal correction to Enthalpy 0.230642 Eh
Thermal correction to Gibbs Free Energy 0.171391 Eh
Sum of electronic and zero-point Energies -933.840371 Eh
Sum of electronic and thermal Energies -933.825329 Eh
Sum of electronic and thermal Enthalpies -933.824384 Eh
Sum of electronic and thermal Free Energies -933.883636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0236 -2.3915 0.1002 6.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5100 -92.5290 -86.3448 8.2323 -2.4295 1.3036

Report data Creative Commons License
This HTML file Creative Commons License