GENERAL INFO

Title: 000254376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20NO3P
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: -1013.75805488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2270 -1.3467 5.5509 6.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7467 -97.2684 -106.6874 13.0369 -2.1003 2.2948

JOB |

Energies

Energy Value Units
SCF Done: -1013.75809639 Eh
Zero-point correction 0.290839 Eh
Thermal correction to Energy 0.311035 Eh
Thermal correction to Enthalpy 0.311980 Eh
Thermal correction to Gibbs Free Energy 0.238082 Eh
Sum of electronic and zero-point Energies -1013.467258 Eh
Sum of electronic and thermal Energies -1013.447061 Eh
Sum of electronic and thermal Enthalpies -1013.446117 Eh
Sum of electronic and thermal Free Energies -1013.520015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4938 0.4424 -5.5344 6.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0227 -95.6590 -107.8272 -10.5182 -6.2868 1.0280

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