GENERAL INFO

Title: 000081701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 5 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: -1199.67528113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9430 1.3353 -3.0736 7.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8334 -102.5150 -119.2447 -4.7325 2.1880 -0.6303

JOB |

Energies

Energy Value Units
SCF Done: -1199.67537771 Eh
Zero-point correction 0.260694 Eh
Thermal correction to Energy 0.280822 Eh
Thermal correction to Enthalpy 0.281767 Eh
Thermal correction to Gibbs Free Energy 0.209060 Eh
Sum of electronic and zero-point Energies -1199.414684 Eh
Sum of electronic and thermal Energies -1199.394555 Eh
Sum of electronic and thermal Enthalpies -1199.393611 Eh
Sum of electronic and thermal Free Energies -1199.466318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3658 -0.5288 -2.2168 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4279 -102.1598 -117.8209 -1.8225 -0.0467 2.5599

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