GENERAL INFO

Title: 000275921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14INO2
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: -643.391671262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0033 -0.7429 -1.7761 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9169 -105.9492 -101.9039 -5.1902 -1.6907 2.4091

JOB |

Energies

Energy Value Units
SCF Done: -643.391679713 Eh
Zero-point correction 0.229651 Eh
Thermal correction to Energy 0.245006 Eh
Thermal correction to Enthalpy 0.245950 Eh
Thermal correction to Gibbs Free Energy 0.183906 Eh
Sum of electronic and zero-point Energies -643.162029 Eh
Sum of electronic and thermal Energies -643.146674 Eh
Sum of electronic and thermal Enthalpies -643.145730 Eh
Sum of electronic and thermal Free Energies -643.207774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7558 -1.1512 -1.8209 2.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4053 -95.5826 -101.2647 -6.8462 -1.7647 -3.5936

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