GENERAL INFO

Title: 000003123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 5 P 1
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: -1086.79218110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9467 -0.6892 -0.5640 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6698 -104.5387 -97.1154 8.0937 -12.0005 2.2436

JOB |

Energies

Energy Value Units
SCF Done: -1086.79217144 Eh
Zero-point correction 0.266509 Eh
Thermal correction to Energy 0.286282 Eh
Thermal correction to Enthalpy 0.287226 Eh
Thermal correction to Gibbs Free Energy 0.214319 Eh
Sum of electronic and zero-point Energies -1086.525662 Eh
Sum of electronic and thermal Energies -1086.505889 Eh
Sum of electronic and thermal Enthalpies -1086.504945 Eh
Sum of electronic and thermal Free Energies -1086.577852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 -0.6181 -0.6437 1.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4989 -105.1876 -96.7717 9.2241 -11.1009 1.3904

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