GENERAL INFO

Title: 000000689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 O 14 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: -2536.41039958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2188 6.5282 6.4132 9.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1505 -196.1540 -186.1779 12.1627 2.1887 14.1440

JOB |

Energies

Energy Value Units
SCF Done: -2536.41037090 Eh
Zero-point correction 0.281994 Eh
Thermal correction to Energy 0.311996 Eh
Thermal correction to Enthalpy 0.312940 Eh
Thermal correction to Gibbs Free Energy 0.218819 Eh
Sum of electronic and zero-point Energies -2536.128376 Eh
Sum of electronic and thermal Energies -2536.098375 Eh
Sum of electronic and thermal Enthalpies -2536.097431 Eh
Sum of electronic and thermal Free Energies -2536.191552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2404 -6.8736 6.0302 9.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5656 -193.2775 -187.7149 15.1076 -3.6468 -15.4634

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