GENERAL INFO

Title: 000245696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152241
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: -396.389235982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5782 1.6099 -0.0163 3.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3768 -67.3140 -77.5783 7.2947 2.5514 0.9035

JOB |

Energies

Energy Value Units
SCF Done: -396.389236707 Eh
Zero-point correction 0.148169 Eh
Thermal correction to Energy 0.158136 Eh
Thermal correction to Enthalpy 0.159080 Eh
Thermal correction to Gibbs Free Energy 0.109953 Eh
Sum of electronic and zero-point Energies -396.241068 Eh
Sum of electronic and thermal Energies -396.231101 Eh
Sum of electronic and thermal Enthalpies -396.230156 Eh
Sum of electronic and thermal Free Energies -396.279284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5932 1.5823 -0.1077 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5348 -67.5223 -77.3717 -10.4027 2.3198 -1.1651

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