GENERAL INFO

Title: 000217993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16NO3P
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: -1011.38374029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2235 -0.8354 -1.9889 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5903 -92.4060 -105.0465 -0.4226 -7.3026 -1.1989

JOB |

Energies

Energy Value Units
SCF Done: -1011.38360599 Eh
Zero-point correction 0.248354 Eh
Thermal correction to Energy 0.265662 Eh
Thermal correction to Enthalpy 0.266606 Eh
Thermal correction to Gibbs Free Energy 0.200279 Eh
Sum of electronic and zero-point Energies -1011.135252 Eh
Sum of electronic and thermal Energies -1011.117944 Eh
Sum of electronic and thermal Enthalpies -1011.117000 Eh
Sum of electronic and thermal Free Energies -1011.183327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 1.0514 1.8576 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0765 -92.5715 -105.2363 2.2497 6.6490 -2.6183

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