GENERAL INFO

Title: 000030801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 I 2 O 2
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: -711.894820835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3021 -1.8756 -1.6390 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1123 -130.0535 -127.0906 1.0436 2.9281 2.1177

JOB |

Energies

Energy Value Units
SCF Done: -711.894831006 Eh
Zero-point correction 0.198621 Eh
Thermal correction to Energy 0.215513 Eh
Thermal correction to Enthalpy 0.216457 Eh
Thermal correction to Gibbs Free Energy 0.147336 Eh
Sum of electronic and zero-point Energies -711.696210 Eh
Sum of electronic and thermal Energies -711.679318 Eh
Sum of electronic and thermal Enthalpies -711.678374 Eh
Sum of electronic and thermal Free Energies -711.747495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3724 1.9798 1.4961 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0204 -125.9789 -127.0667 -2.3869 -2.7537 3.8610

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