GENERAL INFO

Title: 000163801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 8 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: -1233.68277405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2450 4.3057 0.3850 4.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3874 -111.3149 -108.5944 4.5074 -2.7787 -10.7772

JOB |

Energies

Energy Value Units
SCF Done: -1233.68271852 Eh
Zero-point correction 0.222831 Eh
Thermal correction to Energy 0.241630 Eh
Thermal correction to Enthalpy 0.242574 Eh
Thermal correction to Gibbs Free Energy 0.175790 Eh
Sum of electronic and zero-point Energies -1233.459887 Eh
Sum of electronic and thermal Energies -1233.441088 Eh
Sum of electronic and thermal Enthalpies -1233.440144 Eh
Sum of electronic and thermal Free Energies -1233.506929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1736 -3.1696 -0.3464 4.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3123 -111.7324 -104.9078 -10.9149 3.5814 7.0092

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