GENERAL INFO

Title: 000292825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9IO
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: -396.370474378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5297 2.6437 -0.0222 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9209 -62.5460 -77.8224 -3.4896 0.0515 -0.1463

JOB |

Energies

Energy Value Units
SCF Done: -396.370526336 Eh
Zero-point correction 0.146835 Eh
Thermal correction to Energy 0.157375 Eh
Thermal correction to Enthalpy 0.158319 Eh
Thermal correction to Gibbs Free Energy 0.108773 Eh
Sum of electronic and zero-point Energies -396.223691 Eh
Sum of electronic and thermal Energies -396.213152 Eh
Sum of electronic and thermal Enthalpies -396.212207 Eh
Sum of electronic and thermal Free Energies -396.261753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4263 1.2813 0.0012 3.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4972 -61.3826 -77.8244 3.3370 0.0011 0.0013

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