GENERAL INFO

Title: 000278683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12NO4P
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: -1046.08279727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2309 -0.6049 -0.0992 2.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1703 -106.4514 -97.2463 -5.5692 -1.8034 -2.8295

JOB |

Energies

Energy Value Units
SCF Done: -1046.08281231 Eh
Zero-point correction 0.198541 Eh
Thermal correction to Energy 0.215162 Eh
Thermal correction to Enthalpy 0.216107 Eh
Thermal correction to Gibbs Free Energy 0.152737 Eh
Sum of electronic and zero-point Energies -1045.884271 Eh
Sum of electronic and thermal Energies -1045.867650 Eh
Sum of electronic and thermal Enthalpies -1045.866706 Eh
Sum of electronic and thermal Free Energies -1045.930075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 0.5507 0.0876 2.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4643 -107.4648 -96.5451 -4.8563 -0.0312 0.9557

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