GENERAL INFO

Title: 000277123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17IO4
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: -854.935297103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4477 0.6806 -2.6569 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6479 -134.4426 -125.8879 -6.1895 3.2021 -1.6926

JOB |

Energies

Energy Value Units
SCF Done: -854.935121370 Eh
Zero-point correction 0.284624 Eh
Thermal correction to Energy 0.303679 Eh
Thermal correction to Enthalpy 0.304624 Eh
Thermal correction to Gibbs Free Energy 0.232895 Eh
Sum of electronic and zero-point Energies -854.650497 Eh
Sum of electronic and thermal Energies -854.631442 Eh
Sum of electronic and thermal Enthalpies -854.630498 Eh
Sum of electronic and thermal Free Energies -854.702226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3858 -0.3450 2.7746 3.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8012 -132.4817 -125.8174 7.8454 1.6709 2.5201

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