GENERAL INFO

Title: 000285082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22NO4P
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: -1052.05224844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1018 1.9087 -1.3135 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7241 -95.7189 -109.4365 -6.0670 -10.3703 -0.9490

JOB |

Energies

Energy Value Units
SCF Done: -1052.05222238 Eh
Zero-point correction 0.311098 Eh
Thermal correction to Energy 0.332218 Eh
Thermal correction to Enthalpy 0.333162 Eh
Thermal correction to Gibbs Free Energy 0.257373 Eh
Sum of electronic and zero-point Energies -1051.741125 Eh
Sum of electronic and thermal Energies -1051.720005 Eh
Sum of electronic and thermal Enthalpies -1051.719061 Eh
Sum of electronic and thermal Free Energies -1051.794850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6028 1.1873 1.2660 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1026 -98.7519 -104.8719 6.4307 -10.6539 4.8607

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