GENERAL INFO

Title: 000006031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 12 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: -2044.33999445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2431 1.4132 -2.9636 3.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5340 -179.5696 -165.3860 1.6992 7.9083 -3.3794

JOB |

Energies

Energy Value Units
SCF Done: -2044.33998074 Eh
Zero-point correction 0.264015 Eh
Thermal correction to Energy 0.289707 Eh
Thermal correction to Enthalpy 0.290651 Eh
Thermal correction to Gibbs Free Energy 0.207089 Eh
Sum of electronic and zero-point Energies -2044.075966 Eh
Sum of electronic and thermal Energies -2044.050274 Eh
Sum of electronic and thermal Enthalpies -2044.049329 Eh
Sum of electronic and thermal Free Energies -2044.132892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7422 -0.9688 3.0579 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7694 -180.9513 -163.6482 -3.1988 -4.2808 -1.9091

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