GENERAL INFO

Title: 000279130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18NO3P
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: -936.427763414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7447 -0.0962 -3.5120 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3696 -80.8507 -97.4086 0.2787 -1.4110 -0.3589

JOB |

Energies

Energy Value Units
SCF Done: -936.427738783 Eh
Zero-point correction 0.256762 Eh
Thermal correction to Energy 0.274435 Eh
Thermal correction to Enthalpy 0.275379 Eh
Thermal correction to Gibbs Free Energy 0.208951 Eh
Sum of electronic and zero-point Energies -936.170977 Eh
Sum of electronic and thermal Energies -936.153304 Eh
Sum of electronic and thermal Enthalpies -936.152360 Eh
Sum of electronic and thermal Free Energies -936.218787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2368 0.2238 3.3640 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0444 -80.9011 -96.5306 -0.1748 4.4626 -1.0826

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