GENERAL INFO

Title: 000282797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8INO2
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: -525.658572450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7121 -3.6479 -0.0008 5.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2967 -82.6703 -88.5264 2.4109 -0.0050 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -525.658519793 Eh
Zero-point correction 0.146044 Eh
Thermal correction to Energy 0.157994 Eh
Thermal correction to Enthalpy 0.158938 Eh
Thermal correction to Gibbs Free Energy 0.106676 Eh
Sum of electronic and zero-point Energies -525.512476 Eh
Sum of electronic and thermal Energies -525.500525 Eh
Sum of electronic and thermal Enthalpies -525.499581 Eh
Sum of electronic and thermal Free Energies -525.551844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 5.1465 -0.0008 5.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3178 -77.5362 -88.5277 0.7001 0.0022 -0.0030

Report data Creative Commons License
This HTML file Creative Commons License