GENERAL INFO

Title: 000285798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15IO
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: -438.019139222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5856 0.6776 -0.5870 3.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3484 -77.8394 -84.3290 5.3088 -0.2844 0.1557

JOB |

Energies

Energy Value Units
SCF Done: -438.019154930 Eh
Zero-point correction 0.221671 Eh
Thermal correction to Energy 0.233312 Eh
Thermal correction to Enthalpy 0.234256 Eh
Thermal correction to Gibbs Free Energy 0.183881 Eh
Sum of electronic and zero-point Energies -437.797484 Eh
Sum of electronic and thermal Energies -437.785843 Eh
Sum of electronic and thermal Enthalpies -437.784899 Eh
Sum of electronic and thermal Free Energies -437.835274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5392 -0.3146 1.0178 3.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1482 -76.1229 -84.5203 -2.1122 -0.3297 0.8708

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