GENERAL INFO

Title: 000011228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 N 1 O 5 P 2
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: -1469.34085598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5182 0.8067 1.1687 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4480 -97.8773 -102.7654 -2.8667 3.5733 2.1380

JOB |

Energies

Energy Value Units
SCF Done: -1469.34074506 Eh
Zero-point correction 0.337972 Eh
Thermal correction to Energy 0.362752 Eh
Thermal correction to Enthalpy 0.363696 Eh
Thermal correction to Gibbs Free Energy 0.283027 Eh
Sum of electronic and zero-point Energies -1469.002773 Eh
Sum of electronic and thermal Energies -1468.977993 Eh
Sum of electronic and thermal Enthalpies -1468.977049 Eh
Sum of electronic and thermal Free Energies -1469.057718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1146 1.4052 -0.6105 1.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9026 -103.1224 -97.2203 4.3909 2.3326 -0.6653

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