GENERAL INFO

Title: 000000799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 O 6 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: -1273.70108516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4155 0.6758 -0.6475 11.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8375 -112.0148 -108.7756 1.2941 11.4695 0.1474

JOB |

Energies

Energy Value Units
SCF Done: -1273.70106471 Eh
Zero-point correction 0.245324 Eh
Thermal correction to Energy 0.264342 Eh
Thermal correction to Enthalpy 0.265287 Eh
Thermal correction to Gibbs Free Energy 0.196516 Eh
Sum of electronic and zero-point Energies -1273.455741 Eh
Sum of electronic and thermal Energies -1273.436722 Eh
Sum of electronic and thermal Enthalpies -1273.435778 Eh
Sum of electronic and thermal Free Energies -1273.504549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4114 -0.0060 -0.9842 11.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4884 -111.7632 -108.4407 1.6764 -10.2198 -1.2409

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