GENERAL INFO

Title: 000000900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1386.18370457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 2.0258 -1.4469 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6178 -105.9477 -115.6496 -14.3299 3.8631 -4.6753

JOB |

Energies

Energy Value Units
SCF Done: -1386.18369527 Eh
Zero-point correction 0.263097 Eh
Thermal correction to Energy 0.283411 Eh
Thermal correction to Enthalpy 0.284355 Eh
Thermal correction to Gibbs Free Energy 0.215381 Eh
Sum of electronic and zero-point Energies -1385.920598 Eh
Sum of electronic and thermal Energies -1385.900285 Eh
Sum of electronic and thermal Enthalpies -1385.899341 Eh
Sum of electronic and thermal Free Energies -1385.968314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 1.5281 1.5688 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5256 -103.3987 -113.7351 -1.1857 -0.5723 7.1079

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