GENERAL INFO

Title: 000211874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9IO
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: -320.187982206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -1.1107 -0.7496 1.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6919 -61.2465 -63.0182 1.3871 3.2219 -2.1055

JOB |

Energies

Energy Value Units
SCF Done: -320.187983838 Eh
Zero-point correction 0.132771 Eh
Thermal correction to Energy 0.143175 Eh
Thermal correction to Enthalpy 0.144119 Eh
Thermal correction to Gibbs Free Energy 0.095388 Eh
Sum of electronic and zero-point Energies -320.055213 Eh
Sum of electronic and thermal Energies -320.044809 Eh
Sum of electronic and thermal Enthalpies -320.043865 Eh
Sum of electronic and thermal Free Energies -320.092596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6577 -1.1607 -0.7223 1.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5761 -61.4051 -62.9506 3.0935 4.1703 -2.2719

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