GENERAL INFO

Title: 000291922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6INO
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: -411.232323653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9071 4.1678 0.0005 4.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8566 -65.6597 -76.9354 -11.1619 -0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -411.232348763 Eh
Zero-point correction 0.114614 Eh
Thermal correction to Energy 0.123669 Eh
Thermal correction to Enthalpy 0.124613 Eh
Thermal correction to Gibbs Free Energy 0.078186 Eh
Sum of electronic and zero-point Energies -411.117735 Eh
Sum of electronic and thermal Energies -411.108680 Eh
Sum of electronic and thermal Enthalpies -411.107735 Eh
Sum of electronic and thermal Free Energies -411.154163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 4.0557 0.0005 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2607 -67.2364 -76.9340 -18.6130 -0.0023 -0.0006

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