GENERAL INFO

Title: 000233238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138880
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: -509.602080622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4399 0.1000 0.9277 1.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5401 -77.5159 -92.2791 -1.0036 -6.4821 -1.2583

JOB |

Energies

Energy Value Units
SCF Done: -509.602130321 Eh
Zero-point correction 0.157432 Eh
Thermal correction to Energy 0.169400 Eh
Thermal correction to Enthalpy 0.170344 Eh
Thermal correction to Gibbs Free Energy 0.114285 Eh
Sum of electronic and zero-point Energies -509.444698 Eh
Sum of electronic and thermal Energies -509.432731 Eh
Sum of electronic and thermal Enthalpies -509.431787 Eh
Sum of electronic and thermal Free Energies -509.487845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 -0.3126 0.9769 1.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8026 -78.5248 -90.6840 -2.7525 7.8033 3.8529

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