GENERAL INFO

Title: 000194795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 I 1 O 6
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: -967.117815311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6604 -0.7184 -0.8140 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3366 -133.6852 -136.0895 8.5351 -15.3261 -2.4407

JOB |

Energies

Energy Value Units
SCF Done: -967.117943287 Eh
Zero-point correction 0.284459 Eh
Thermal correction to Energy 0.306113 Eh
Thermal correction to Enthalpy 0.307057 Eh
Thermal correction to Gibbs Free Energy 0.229336 Eh
Sum of electronic and zero-point Energies -966.833485 Eh
Sum of electronic and thermal Energies -966.811831 Eh
Sum of electronic and thermal Enthalpies -966.810886 Eh
Sum of electronic and thermal Free Energies -966.888607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7260 -0.4880 -0.9217 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5690 -122.6887 -133.1227 15.1561 -9.3832 -7.0648

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