GENERAL INFO

Title: 000214163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IN3O2P
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: -1093.21000653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0024 -2.0335 -2.8663 3.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0625 -113.4435 -140.5206 -2.7730 -5.8061 -2.8996

JOB |

Energies

Energy Value Units
SCF Done: -1093.20996133 Eh
Zero-point correction 0.227409 Eh
Thermal correction to Energy 0.246185 Eh
Thermal correction to Enthalpy 0.247129 Eh
Thermal correction to Gibbs Free Energy 0.176178 Eh
Sum of electronic and zero-point Energies -1092.982552 Eh
Sum of electronic and thermal Energies -1092.963776 Eh
Sum of electronic and thermal Enthalpies -1092.962832 Eh
Sum of electronic and thermal Free Energies -1093.033783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8259 2.1604 -2.8298 3.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4995 -114.2649 -139.5969 -6.1928 11.1686 4.2212

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