GENERAL INFO

Title: 000227785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142908
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: -937.651973703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 -0.7222 -4.5351 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8211 -87.2411 -96.4607 4.1661 9.8637 1.0379

JOB |

Energies

Energy Value Units
SCF Done: -937.651942546 Eh
Zero-point correction 0.279913 Eh
Thermal correction to Energy 0.298872 Eh
Thermal correction to Enthalpy 0.299816 Eh
Thermal correction to Gibbs Free Energy 0.228592 Eh
Sum of electronic and zero-point Energies -937.372030 Eh
Sum of electronic and thermal Energies -937.353071 Eh
Sum of electronic and thermal Enthalpies -937.352126 Eh
Sum of electronic and thermal Free Energies -937.423351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 2.1709 -4.0308 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9302 -87.9005 -94.7670 6.9311 -7.7393 1.8711

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