GENERAL INFO

Title: 000193891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -934.666837293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1241 2.8191 -0.0368 13.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4691 -78.5836 -67.8291 15.3659 -0.1769 0.0950

JOB |

Energies

Energy Value Units
SCF Done: -934.666893244 Eh
Zero-point correction 0.242068 Eh
Thermal correction to Energy 0.257923 Eh
Thermal correction to Enthalpy 0.258867 Eh
Thermal correction to Gibbs Free Energy 0.197474 Eh
Sum of electronic and zero-point Energies -934.424826 Eh
Sum of electronic and thermal Energies -934.408970 Eh
Sum of electronic and thermal Enthalpies -934.408026 Eh
Sum of electronic and thermal Free Energies -934.469420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2700 1.0716 2.7432 14.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.8719 -69.3591 -77.9588 -4.9563 -12.5885 -3.9391

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