GENERAL INFO

Title: 000005804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 I 3 O 4
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: -912.248880531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0666 2.0881 0.0408 2.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7286 -167.2247 -167.9490 10.6600 0.3439 -0.1038

JOB |

Energies

Energy Value Units
SCF Done: -912.248813561 Eh
Zero-point correction 0.222124 Eh
Thermal correction to Energy 0.243890 Eh
Thermal correction to Enthalpy 0.244835 Eh
Thermal correction to Gibbs Free Energy 0.162510 Eh
Sum of electronic and zero-point Energies -912.026690 Eh
Sum of electronic and thermal Energies -912.004923 Eh
Sum of electronic and thermal Enthalpies -912.003979 Eh
Sum of electronic and thermal Free Energies -912.086303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4039 2.5775 -0.0878 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2182 -162.0056 -167.9321 -9.1521 0.5642 -0.0979

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