GENERAL INFO

Title: 000280843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14NO4P
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: -1161.36523029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4541 -3.2667 2.7682 11.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2212 -111.2288 -114.6985 10.1368 -5.0466 6.6793

JOB |

Energies

Energy Value Units
SCF Done: -1161.36516127 Eh
Zero-point correction 0.242293 Eh
Thermal correction to Energy 0.259892 Eh
Thermal correction to Enthalpy 0.260836 Eh
Thermal correction to Gibbs Free Energy 0.193981 Eh
Sum of electronic and zero-point Energies -1161.122869 Eh
Sum of electronic and thermal Energies -1161.105270 Eh
Sum of electronic and thermal Enthalpies -1161.104325 Eh
Sum of electronic and thermal Free Energies -1161.171180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6285 3.0601 2.2987 11.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2432 -116.0704 -110.9918 12.4508 1.2412 -6.1323

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