GENERAL INFO

Title: 000001181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 O 15 P 3
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: -2611.55232130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5705 7.7623 2.2914 8.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1220 -212.2893 -199.3683 -8.3828 15.3368 -6.5572

JOB |

Energies

Energy Value Units
SCF Done: -2611.55213302 Eh
Zero-point correction 0.285647 Eh
Thermal correction to Energy 0.316528 Eh
Thermal correction to Enthalpy 0.317472 Eh
Thermal correction to Gibbs Free Energy 0.221368 Eh
Sum of electronic and zero-point Energies -2611.266486 Eh
Sum of electronic and thermal Energies -2611.235605 Eh
Sum of electronic and thermal Enthalpies -2611.234661 Eh
Sum of electronic and thermal Free Energies -2611.330765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7010 6.7352 0.7128 8.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1451 -201.1876 -204.4329 -13.6338 11.2597 -9.3705

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