GENERAL INFO

Title: 000051798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 I 2 O 3
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: -1172.38023937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 3.2474 3.0576 4.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5490 -202.3265 -190.1822 -7.4818 -1.9683 -2.8234

JOB |

Energies

Energy Value Units
SCF Done: -1172.38017924 Eh
Zero-point correction 0.346189 Eh
Thermal correction to Energy 0.373096 Eh
Thermal correction to Enthalpy 0.374040 Eh
Thermal correction to Gibbs Free Energy 0.284949 Eh
Sum of electronic and zero-point Energies -1172.033991 Eh
Sum of electronic and thermal Energies -1172.007083 Eh
Sum of electronic and thermal Enthalpies -1172.006139 Eh
Sum of electronic and thermal Free Energies -1172.095230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1172 4.4029 0.1905 4.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1812 -190.7269 -191.1999 5.1413 6.4025 -0.3375

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