GENERAL INFO

Title: 000271184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N2O7P
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: -1443.25019393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2670 -7.0579 7.6828 11.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1211 -126.4843 -147.4427 9.6758 -8.6976 5.6976

JOB |

Energies

Energy Value Units
SCF Done: -1443.25015884 Eh
Zero-point correction 0.292666 Eh
Thermal correction to Energy 0.315675 Eh
Thermal correction to Enthalpy 0.316619 Eh
Thermal correction to Gibbs Free Energy 0.238336 Eh
Sum of electronic and zero-point Energies -1442.957492 Eh
Sum of electronic and thermal Energies -1442.934484 Eh
Sum of electronic and thermal Enthalpies -1442.933540 Eh
Sum of electronic and thermal Free Energies -1443.011823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3426 4.8186 -8.5508 11.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6002 -124.7057 -146.3029 -6.9332 10.0786 -0.0838

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