GENERAL INFO

Title: 000145978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 1 O 11 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: -1613.77538836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3056 1.3744 1.5415 4.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1633 -180.9998 -145.3796 11.1908 -10.8505 1.5221

JOB |

Energies

Energy Value Units
SCF Done: -1613.77525940 Eh
Zero-point correction 0.303561 Eh
Thermal correction to Energy 0.328208 Eh
Thermal correction to Enthalpy 0.329152 Eh
Thermal correction to Gibbs Free Energy 0.247913 Eh
Sum of electronic and zero-point Energies -1613.471698 Eh
Sum of electronic and thermal Energies -1613.447052 Eh
Sum of electronic and thermal Enthalpies -1613.446108 Eh
Sum of electronic and thermal Free Energies -1613.527347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0602 3.7281 2.7899 4.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8553 -134.5435 -142.1736 -9.9959 -8.3369 10.9636

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