GENERAL INFO

Title: 000231757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO2
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: -509.598874204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7214 -1.0206 0.0386 1.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1054 -82.5519 -87.1684 9.0185 -0.1642 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -509.598883668 Eh
Zero-point correction 0.156599 Eh
Thermal correction to Energy 0.169013 Eh
Thermal correction to Enthalpy 0.169957 Eh
Thermal correction to Gibbs Free Energy 0.115836 Eh
Sum of electronic and zero-point Energies -509.442284 Eh
Sum of electronic and thermal Energies -509.429871 Eh
Sum of electronic and thermal Enthalpies -509.428926 Eh
Sum of electronic and thermal Free Energies -509.483048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6032 -1.0946 0.0021 1.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4662 -80.8170 -87.1613 11.1015 -0.0082 0.0049

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