GENERAL INFO

Title: 000252387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13IO4
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: -624.191808641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9421 -2.1071 3.0013 4.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2220 -93.5218 -90.0320 -4.8030 1.7966 4.1085

JOB |

Energies

Energy Value Units
SCF Done: -624.191817459 Eh
Zero-point correction 0.204251 Eh
Thermal correction to Energy 0.218084 Eh
Thermal correction to Enthalpy 0.219028 Eh
Thermal correction to Gibbs Free Energy 0.161763 Eh
Sum of electronic and zero-point Energies -623.987567 Eh
Sum of electronic and thermal Energies -623.973734 Eh
Sum of electronic and thermal Enthalpies -623.972790 Eh
Sum of electronic and thermal Free Energies -624.030055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0512 2.1802 1.7771 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0207 -91.9325 -87.4176 0.9077 2.4755 -0.9035

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