GENERAL INFO

Title: 000262528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14INO
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: -568.262908484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8145 1.4959 0.9318 2.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7438 -102.0521 -100.6293 5.2623 -2.4936 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -568.262953960 Eh
Zero-point correction 0.225578 Eh
Thermal correction to Energy 0.240643 Eh
Thermal correction to Enthalpy 0.241587 Eh
Thermal correction to Gibbs Free Energy 0.179531 Eh
Sum of electronic and zero-point Energies -568.037376 Eh
Sum of electronic and thermal Energies -568.022311 Eh
Sum of electronic and thermal Enthalpies -568.021367 Eh
Sum of electronic and thermal Free Energies -568.083423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4418 -1.8243 0.9946 2.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3059 -99.9668 -100.6609 10.8969 0.7148 0.6317

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