GENERAL INFO

Title: 000004324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 7 P 1
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: -1443.34757733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0968 -0.9603 2.0157 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5424 -141.2257 -137.2697 -21.5855 -11.4540 11.9324

JOB |

Energies

Energy Value Units
SCF Done: -1443.34759213 Eh
Zero-point correction 0.290976 Eh
Thermal correction to Energy 0.314467 Eh
Thermal correction to Enthalpy 0.315411 Eh
Thermal correction to Gibbs Free Energy 0.238123 Eh
Sum of electronic and zero-point Energies -1443.056616 Eh
Sum of electronic and thermal Energies -1443.033125 Eh
Sum of electronic and thermal Enthalpies -1443.032181 Eh
Sum of electronic and thermal Free Energies -1443.109469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 0.5556 -2.0198 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9852 -151.8534 -137.5134 13.2336 13.9249 7.9942

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