GENERAL INFO

Title: 000265422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O6P
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: -1253.94508291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6808 8.2350 4.3277 10.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0000 -121.5165 -114.8298 -2.1984 -9.0296 -3.2198

JOB |

Energies

Energy Value Units
SCF Done: -1253.94506453 Eh
Zero-point correction 0.273578 Eh
Thermal correction to Energy 0.292796 Eh
Thermal correction to Enthalpy 0.293740 Eh
Thermal correction to Gibbs Free Energy 0.223394 Eh
Sum of electronic and zero-point Energies -1253.671487 Eh
Sum of electronic and thermal Energies -1253.652269 Eh
Sum of electronic and thermal Enthalpies -1253.651325 Eh
Sum of electronic and thermal Free Energies -1253.721670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5551 -8.3166 4.3056 10.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4080 -121.0014 -114.0310 -2.3957 8.2910 2.9686

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