GENERAL INFO

Title: 000272991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N3O6P3
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: -2330.47909784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0169 -0.0010 0.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2116 -163.9123 -186.6668 -0.0330 -0.0089 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -2330.47906627 Eh
Zero-point correction 0.274528 Eh
Thermal correction to Energy 0.300015 Eh
Thermal correction to Enthalpy 0.300959 Eh
Thermal correction to Gibbs Free Energy 0.217294 Eh
Sum of electronic and zero-point Energies -2330.204538 Eh
Sum of electronic and thermal Energies -2330.179051 Eh
Sum of electronic and thermal Enthalpies -2330.178107 Eh
Sum of electronic and thermal Free Energies -2330.261772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 0.0042 0.0010 0.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9110 -164.2135 -186.6666 0.0149 0.0000 -0.0018

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