GENERAL INFO

Title: 000292598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8INO3
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: -676.891270791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8688 -2.4702 0.0004 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8585 -100.2679 -105.2652 4.9547 -0.0030 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -676.891237162 Eh
Zero-point correction 0.161010 Eh
Thermal correction to Energy 0.175262 Eh
Thermal correction to Enthalpy 0.176206 Eh
Thermal correction to Gibbs Free Energy 0.116324 Eh
Sum of electronic and zero-point Energies -676.730228 Eh
Sum of electronic and thermal Energies -676.715975 Eh
Sum of electronic and thermal Enthalpies -676.715031 Eh
Sum of electronic and thermal Free Energies -676.774913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 2.4507 -0.0003 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7345 -99.8088 -105.2651 0.5179 0.0033 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License