GENERAL INFO

Title: 000292120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N2O7P
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: -1595.61571477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6193 7.3716 3.7250 9.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7500 -161.1141 -162.5185 6.7631 -1.3985 -0.8708

JOB |

Energies

Energy Value Units
SCF Done: -1595.61565268 Eh
Zero-point correction 0.319524 Eh
Thermal correction to Energy 0.343310 Eh
Thermal correction to Enthalpy 0.344255 Eh
Thermal correction to Gibbs Free Energy 0.262301 Eh
Sum of electronic and zero-point Energies -1595.296128 Eh
Sum of electronic and thermal Energies -1595.272342 Eh
Sum of electronic and thermal Enthalpies -1595.271398 Eh
Sum of electronic and thermal Free Energies -1595.353351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4590 8.1189 -1.8559 9.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1891 -160.6695 -161.9137 -5.6792 -3.2445 0.3993

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