GENERAL INFO

Title: 000253750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18INO2
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: -759.974389803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3408 2.4621 3.5968 4.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1254 -123.2003 -124.3623 -0.8092 -1.3824 -9.7047

JOB |

Energies

Energy Value Units
SCF Done: -759.974341559 Eh
Zero-point correction 0.293406 Eh
Thermal correction to Energy 0.311658 Eh
Thermal correction to Enthalpy 0.312602 Eh
Thermal correction to Gibbs Free Energy 0.244094 Eh
Sum of electronic and zero-point Energies -759.680935 Eh
Sum of electronic and thermal Energies -759.662684 Eh
Sum of electronic and thermal Enthalpies -759.661739 Eh
Sum of electronic and thermal Free Energies -759.730247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5419 3.2742 2.4526 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4036 -121.8476 -117.3869 -4.5283 -2.1328 -4.7049

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