GENERAL INFO

Title: 000175136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 6 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: -1083.41849400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8422 0.7614 1.5090 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4463 -88.9166 -87.3206 -9.2402 -0.3204 8.9822

JOB |

Energies

Energy Value Units
SCF Done: -1083.41844697 Eh
Zero-point correction 0.215766 Eh
Thermal correction to Energy 0.233706 Eh
Thermal correction to Enthalpy 0.234651 Eh
Thermal correction to Gibbs Free Energy 0.165756 Eh
Sum of electronic and zero-point Energies -1083.202681 Eh
Sum of electronic and thermal Energies -1083.184741 Eh
Sum of electronic and thermal Enthalpies -1083.183796 Eh
Sum of electronic and thermal Free Energies -1083.252691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3727 -1.2950 -0.0762 1.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2543 -84.7289 -96.7508 -6.6047 -9.1021 2.3850

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