GENERAL INFO

Title: 000291960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24NO3P
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: -1016.14478263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9337 -1.6115 -3.8612 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9280 -96.9216 -109.1820 -0.1967 4.7200 0.0791

JOB |

Energies

Energy Value Units
SCF Done: -1016.14463806 Eh
Zero-point correction 0.333731 Eh
Thermal correction to Energy 0.354613 Eh
Thermal correction to Enthalpy 0.355557 Eh
Thermal correction to Gibbs Free Energy 0.283398 Eh
Sum of electronic and zero-point Energies -1015.810907 Eh
Sum of electronic and thermal Energies -1015.790025 Eh
Sum of electronic and thermal Enthalpies -1015.789081 Eh
Sum of electronic and thermal Free Energies -1015.861240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 1.6247 -3.8490 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1907 -96.6088 -109.3591 -1.2260 -5.3506 -0.2181

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