GENERAL INFO

Title: 000014181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1479.64462800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8470 -6.3715 -4.9714 8.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2694 -104.2468 -134.3331 -0.2537 -12.3381 -14.7370

JOB |

Energies

Energy Value Units
SCF Done: -1479.64460118 Eh
Zero-point correction 0.283431 Eh
Thermal correction to Energy 0.305686 Eh
Thermal correction to Enthalpy 0.306630 Eh
Thermal correction to Gibbs Free Energy 0.231299 Eh
Sum of electronic and zero-point Energies -1479.361170 Eh
Sum of electronic and thermal Energies -1479.338916 Eh
Sum of electronic and thermal Enthalpies -1479.337971 Eh
Sum of electronic and thermal Free Energies -1479.413302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6669 -6.4166 4.8378 8.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1478 -101.0667 -135.0156 5.4330 -15.0760 8.3136

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