GENERAL INFO

Title: 000157809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 8 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: -1846.60446196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5289 -2.5722 2.5219 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5662 -139.9253 -174.6999 -1.2907 -1.1307 4.4583

JOB |

Energies

Energy Value Units
SCF Done: -1846.60443941 Eh
Zero-point correction 0.361172 Eh
Thermal correction to Energy 0.389444 Eh
Thermal correction to Enthalpy 0.390389 Eh
Thermal correction to Gibbs Free Energy 0.302145 Eh
Sum of electronic and zero-point Energies -1846.243268 Eh
Sum of electronic and thermal Energies -1846.214995 Eh
Sum of electronic and thermal Enthalpies -1846.214051 Eh
Sum of electronic and thermal Free Energies -1846.302295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5132 2.9693 -2.0424 3.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7402 -142.9060 -171.1529 -1.0616 4.1471 10.6844

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