GENERAL INFO

Title: 000283497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20NO3P
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: -937.642921754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 -0.5383 -3.3025 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0036 -84.3970 -99.1186 0.7544 -6.5456 0.4973

JOB |

Energies

Energy Value Units
SCF Done: -937.642942811 Eh
Zero-point correction 0.279796 Eh
Thermal correction to Energy 0.298190 Eh
Thermal correction to Enthalpy 0.299135 Eh
Thermal correction to Gibbs Free Energy 0.230248 Eh
Sum of electronic and zero-point Energies -937.363147 Eh
Sum of electronic and thermal Energies -937.344752 Eh
Sum of electronic and thermal Enthalpies -937.343808 Eh
Sum of electronic and thermal Free Energies -937.412695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9540 1.3586 -3.0805 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6720 -84.5776 -99.5810 -0.8410 5.9772 2.7700

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