GENERAL INFO

Title: 000284211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IO2
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: -588.105284138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 -0.4693 1.0307 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7606 -100.9434 -97.4663 -17.8382 4.1347 1.1377

JOB |

Energies

Energy Value Units
SCF Done: -588.105298501 Eh
Zero-point correction 0.214720 Eh
Thermal correction to Energy 0.228945 Eh
Thermal correction to Enthalpy 0.229889 Eh
Thermal correction to Gibbs Free Energy 0.168820 Eh
Sum of electronic and zero-point Energies -587.890578 Eh
Sum of electronic and thermal Energies -587.876353 Eh
Sum of electronic and thermal Enthalpies -587.875409 Eh
Sum of electronic and thermal Free Energies -587.936479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3148 0.2191 0.8935 1.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8420 -91.3985 -96.5962 -16.3248 -0.6305 1.6278

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