GENERAL INFO

Title: 000080162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 6 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: -1539.34286365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2235 -1.7742 0.7375 2.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5992 -127.1840 -108.0318 15.2916 3.5685 1.5636

JOB |

Energies

Energy Value Units
SCF Done: -1539.34293492 Eh
Zero-point correction 0.242952 Eh
Thermal correction to Energy 0.263518 Eh
Thermal correction to Enthalpy 0.264462 Eh
Thermal correction to Gibbs Free Energy 0.192762 Eh
Sum of electronic and zero-point Energies -1539.099983 Eh
Sum of electronic and thermal Energies -1539.079417 Eh
Sum of electronic and thermal Enthalpies -1539.078473 Eh
Sum of electronic and thermal Free Energies -1539.150173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 -1.9791 -0.2685 2.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0301 -128.9915 -109.5037 -12.5271 7.5457 4.3078

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