GENERAL INFO

Title: 000014398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -911.049523830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3361 -3.2578 -1.1275 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7517 -175.5473 -167.6032 24.0033 -11.6618 -0.6697

JOB |

Energies

Energy Value Units
SCF Done: -911.049399843 Eh
Zero-point correction 0.199410 Eh
Thermal correction to Energy 0.221516 Eh
Thermal correction to Enthalpy 0.222460 Eh
Thermal correction to Gibbs Free Energy 0.139648 Eh
Sum of electronic and zero-point Energies -910.849990 Eh
Sum of electronic and thermal Energies -910.827884 Eh
Sum of electronic and thermal Enthalpies -910.826940 Eh
Sum of electronic and thermal Free Energies -910.909752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 -1.3907 -2.7080 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9254 -167.3491 -160.3623 9.2982 -24.5154 -4.7298

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