GENERAL INFO

Title: 000232774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16NO3P
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: -897.189503839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2187 2.1215 -3.9959 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8558 -77.7544 -88.3065 1.1766 -1.7188 1.9109

JOB |

Energies

Energy Value Units
SCF Done: -897.189568211 Eh
Zero-point correction 0.229471 Eh
Thermal correction to Energy 0.245909 Eh
Thermal correction to Enthalpy 0.246853 Eh
Thermal correction to Gibbs Free Energy 0.182993 Eh
Sum of electronic and zero-point Energies -896.960097 Eh
Sum of electronic and thermal Energies -896.943659 Eh
Sum of electronic and thermal Enthalpies -896.942715 Eh
Sum of electronic and thermal Free Energies -897.006576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 2.0302 -4.0160 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0549 -77.5779 -88.7062 1.3393 -2.1912 1.7039

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