GENERAL INFO

Title: 000125869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1843.56088569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0267 -4.6154 1.6721 12.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6910 -125.1545 -162.5590 -18.6440 4.8993 3.4840

JOB |

Energies

Energy Value Units
SCF Done: -1843.56087730 Eh
Zero-point correction 0.328144 Eh
Thermal correction to Energy 0.354104 Eh
Thermal correction to Enthalpy 0.355048 Eh
Thermal correction to Gibbs Free Energy 0.270630 Eh
Sum of electronic and zero-point Energies -1843.232734 Eh
Sum of electronic and thermal Energies -1843.206773 Eh
Sum of electronic and thermal Enthalpies -1843.205829 Eh
Sum of electronic and thermal Free Energies -1843.290247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4203 6.0244 1.4288 12.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1791 -122.4050 -162.7755 -17.1757 -6.2632 -1.3577

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