GENERAL INFO

Title: 000285084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18NO4P
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: -973.537566543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9771 2.4526 -3.6074 5.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0909 -85.8982 -95.8017 -0.4566 -5.6603 -1.1485

JOB |

Energies

Energy Value Units
SCF Done: -973.537591758 Eh
Zero-point correction 0.257029 Eh
Thermal correction to Energy 0.274923 Eh
Thermal correction to Enthalpy 0.275868 Eh
Thermal correction to Gibbs Free Energy 0.208435 Eh
Sum of electronic and zero-point Energies -973.280563 Eh
Sum of electronic and thermal Energies -973.262668 Eh
Sum of electronic and thermal Enthalpies -973.261724 Eh
Sum of electronic and thermal Free Energies -973.329156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3635 3.4607 2.1456 5.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9575 -86.6596 -93.0367 -1.4330 -9.6788 -1.9861

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