GENERAL INFO

Title: 000121976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92228
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: -2008.44390299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8348 2.4941 -2.3565 7.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1469 -161.6677 -153.4670 -0.0427 -0.3621 -15.8212

JOB |

Energies

Energy Value Units
SCF Done: -2008.44394163 Eh
Zero-point correction 0.285484 Eh
Thermal correction to Energy 0.312566 Eh
Thermal correction to Enthalpy 0.313510 Eh
Thermal correction to Gibbs Free Energy 0.224961 Eh
Sum of electronic and zero-point Energies -2008.158458 Eh
Sum of electronic and thermal Energies -2008.131376 Eh
Sum of electronic and thermal Enthalpies -2008.130432 Eh
Sum of electronic and thermal Free Energies -2008.218981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8429 4.3046 2.4106 7.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8294 -164.7907 -154.3623 5.3094 5.6777 13.9285

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