GENERAL INFO

Title: 000001124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 11 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: -2008.44694518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 3.7337 -4.9250 6.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4246 -158.8767 -155.2195 -1.8601 -2.9444 -13.5147

JOB |

Energies

Energy Value Units
SCF Done: -2008.44687719 Eh
Zero-point correction 0.285829 Eh
Thermal correction to Energy 0.313461 Eh
Thermal correction to Enthalpy 0.314405 Eh
Thermal correction to Gibbs Free Energy 0.222631 Eh
Sum of electronic and zero-point Energies -2008.161048 Eh
Sum of electronic and thermal Energies -2008.133416 Eh
Sum of electronic and thermal Enthalpies -2008.132472 Eh
Sum of electronic and thermal Free Energies -2008.224246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 5.5727 -2.5456 6.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1273 -147.2543 -168.0690 -7.5899 -3.6841 -8.7735

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