GENERAL INFO

Title: 000284464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N2O6P
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: -1441.79572310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0104 -4.4944 1.9784 5.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4529 -162.6975 -138.3830 2.7640 20.8393 7.8665

JOB |

Energies

Energy Value Units
SCF Done: -1441.79574302 Eh
Zero-point correction 0.253241 Eh
Thermal correction to Energy 0.275629 Eh
Thermal correction to Enthalpy 0.276573 Eh
Thermal correction to Gibbs Free Energy 0.200048 Eh
Sum of electronic and zero-point Energies -1441.542502 Eh
Sum of electronic and thermal Energies -1441.520114 Eh
Sum of electronic and thermal Enthalpies -1441.519170 Eh
Sum of electronic and thermal Free Energies -1441.595695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0564 -4.2730 2.3607 5.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6740 -162.2664 -139.7706 4.0143 20.5890 10.1398

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