GENERAL INFO

Title: 000245193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10INO4
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: -753.278376421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5917 0.4320 -0.0146 0.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3554 -108.8602 -109.5283 16.9706 -0.4429 0.1555

JOB |

Energies

Energy Value Units
SCF Done: -753.278386758 Eh
Zero-point correction 0.188515 Eh
Thermal correction to Energy 0.203192 Eh
Thermal correction to Enthalpy 0.204136 Eh
Thermal correction to Gibbs Free Energy 0.143414 Eh
Sum of electronic and zero-point Energies -753.089872 Eh
Sum of electronic and thermal Energies -753.075195 Eh
Sum of electronic and thermal Enthalpies -753.074251 Eh
Sum of electronic and thermal Free Energies -753.134973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5703 0.4599 0.0011 0.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4077 -110.5631 -109.5198 16.4093 0.0128 0.0290

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