GENERAL INFO

Title: 000194545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 2 O 20 P 5
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: -3710.12460138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2392 1.4885 -5.0086 5.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7648 -288.2649 -265.0622 -15.0447 -9.5301 4.8178

JOB |

Energies

Energy Value Units
SCF Done: -3710.12436215 Eh
Zero-point correction 0.349539 Eh
Thermal correction to Energy 0.389281 Eh
Thermal correction to Enthalpy 0.390225 Eh
Thermal correction to Gibbs Free Energy 0.277986 Eh
Sum of electronic and zero-point Energies -3709.774823 Eh
Sum of electronic and thermal Energies -3709.735082 Eh
Sum of electronic and thermal Enthalpies -3709.734137 Eh
Sum of electronic and thermal Free Energies -3709.846376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1876 -0.8657 -5.1557 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2586 -275.8500 -264.2538 -9.2165 4.5421 -9.2944

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