GENERAL INFO

Title: 000298838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22NO2P
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: -939.830961841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4890 0.9174 -0.6889 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2942 -88.5301 -102.1000 6.5667 -2.4889 -4.0756

JOB |

Energies

Energy Value Units
SCF Done: -939.830901877 Eh
Zero-point correction 0.311837 Eh
Thermal correction to Energy 0.329940 Eh
Thermal correction to Enthalpy 0.330885 Eh
Thermal correction to Gibbs Free Energy 0.263165 Eh
Sum of electronic and zero-point Energies -939.519065 Eh
Sum of electronic and thermal Energies -939.500961 Eh
Sum of electronic and thermal Enthalpies -939.500017 Eh
Sum of electronic and thermal Free Energies -939.567737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 1.6556 0.8871 1.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0136 -96.2395 -100.2793 2.7073 -6.7145 0.4990

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