GENERAL INFO

Title: 000284884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15IO
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: -514.129739261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0138 1.5296 0.1072 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9799 -88.0930 -95.8149 9.2329 -1.0624 1.2248

JOB |

Energies

Energy Value Units
SCF Done: -514.129733526 Eh
Zero-point correction 0.231860 Eh
Thermal correction to Energy 0.246117 Eh
Thermal correction to Enthalpy 0.247061 Eh
Thermal correction to Gibbs Free Energy 0.186449 Eh
Sum of electronic and zero-point Energies -513.897874 Eh
Sum of electronic and thermal Energies -513.883616 Eh
Sum of electronic and thermal Enthalpies -513.882672 Eh
Sum of electronic and thermal Free Energies -513.943284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0208 -1.5102 -0.1684 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5901 -88.2441 -95.9076 12.3338 1.8734 -0.1412

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