GENERAL INFO

Title: 000252687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16NO3P
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: -935.253762299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4900 0.9638 -5.4963 6.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2722 -82.0996 -93.5487 -7.7716 3.7452 1.0278

JOB |

Energies

Energy Value Units
SCF Done: -935.253795898 Eh
Zero-point correction 0.234932 Eh
Thermal correction to Energy 0.252361 Eh
Thermal correction to Enthalpy 0.253305 Eh
Thermal correction to Gibbs Free Energy 0.186433 Eh
Sum of electronic and zero-point Energies -935.018864 Eh
Sum of electronic and thermal Energies -935.001435 Eh
Sum of electronic and thermal Enthalpies -935.000491 Eh
Sum of electronic and thermal Free Energies -935.067363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7476 0.5048 -5.3863 6.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1680 -82.0280 -93.9560 -6.3957 -6.2700 1.8474

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