GENERAL INFO

Title: 000263968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5IO2
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: -431.039133537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2386 -4.9631 -0.6574 5.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3477 -76.4694 -75.4167 -8.4023 0.5501 -1.3796

JOB |

Energies

Energy Value Units
SCF Done: -431.039130591 Eh
Zero-point correction 0.100751 Eh
Thermal correction to Energy 0.109797 Eh
Thermal correction to Enthalpy 0.110741 Eh
Thermal correction to Gibbs Free Energy 0.064367 Eh
Sum of electronic and zero-point Energies -430.938380 Eh
Sum of electronic and thermal Energies -430.929334 Eh
Sum of electronic and thermal Enthalpies -430.928390 Eh
Sum of electronic and thermal Free Energies -430.974764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 4.8346 0.0000 5.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0376 -74.3566 -75.3005 16.2073 0.0501 -0.0291

Report data Creative Commons License
This HTML file Creative Commons License