GENERAL INFO

Title: 000241072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IO2
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: -548.809363647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8127 -1.6362 0.0971 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6296 -93.2699 -93.3962 -0.5295 1.0577 0.3380

JOB |

Energies

Energy Value Units
SCF Done: -548.809344503 Eh
Zero-point correction 0.185382 Eh
Thermal correction to Energy 0.197529 Eh
Thermal correction to Enthalpy 0.198473 Eh
Thermal correction to Gibbs Free Energy 0.144756 Eh
Sum of electronic and zero-point Energies -548.623962 Eh
Sum of electronic and thermal Energies -548.611815 Eh
Sum of electronic and thermal Enthalpies -548.610871 Eh
Sum of electronic and thermal Free Energies -548.664589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3724 1.2083 0.0604 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4116 -90.4736 -93.3894 2.0989 -0.8520 -0.6616

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