GENERAL INFO

Title: 000080098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 O 6 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: -1583.37607670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0187 1.2701 0.9880 2.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0830 -131.7834 -121.4326 9.5311 0.6376 -4.2687

JOB |

Energies

Energy Value Units
SCF Done: -1583.37604447 Eh
Zero-point correction 0.357944 Eh
Thermal correction to Energy 0.384167 Eh
Thermal correction to Enthalpy 0.385111 Eh
Thermal correction to Gibbs Free Energy 0.298352 Eh
Sum of electronic and zero-point Energies -1583.018100 Eh
Sum of electronic and thermal Energies -1582.991877 Eh
Sum of electronic and thermal Enthalpies -1582.990933 Eh
Sum of electronic and thermal Free Energies -1583.077692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 1.0166 1.1591 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8861 -129.3906 -122.7800 8.2311 1.5744 -5.3694

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