GENERAL INFO

Title: 000000287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 9 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: -1538.40382680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0487 2.8220 3.0319 5.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1359 -149.7444 -143.5046 -31.7546 -9.5797 -3.7671

JOB |

Energies

Energy Value Units
SCF Done: -1538.40380962 Eh
Zero-point correction 0.283721 Eh
Thermal correction to Energy 0.307850 Eh
Thermal correction to Enthalpy 0.308795 Eh
Thermal correction to Gibbs Free Energy 0.224335 Eh
Sum of electronic and zero-point Energies -1538.120088 Eh
Sum of electronic and thermal Energies -1538.095959 Eh
Sum of electronic and thermal Enthalpies -1538.095015 Eh
Sum of electronic and thermal Free Energies -1538.179475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0537 -3.1661 -2.6624 5.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9484 -148.3183 -143.0375 30.6201 3.5421 -3.9061

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