GENERAL INFO

Title: 000263216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167825
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: -509.595411700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1988 0.7491 -0.7242 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5949 -77.3364 -90.1141 5.7314 4.3685 0.6237

JOB |

Energies

Energy Value Units
SCF Done: -509.595505748 Eh
Zero-point correction 0.157197 Eh
Thermal correction to Energy 0.169090 Eh
Thermal correction to Enthalpy 0.170034 Eh
Thermal correction to Gibbs Free Energy 0.117253 Eh
Sum of electronic and zero-point Energies -509.438309 Eh
Sum of electronic and thermal Energies -509.426416 Eh
Sum of electronic and thermal Enthalpies -509.425472 Eh
Sum of electronic and thermal Free Energies -509.478253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 1.3877 -0.8688 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3999 -70.9239 -89.8333 5.1536 3.9584 -1.4125

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