GENERAL INFO

Title: 000187861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 I 1
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: -818.423038178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8605 2.5333 -1.5065 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3690 -133.0155 -149.5326 -8.6311 4.5796 7.4727

JOB |

Energies

Energy Value Units
SCF Done: -818.422997897 Eh
Zero-point correction 0.268897 Eh
Thermal correction to Energy 0.284829 Eh
Thermal correction to Enthalpy 0.285773 Eh
Thermal correction to Gibbs Free Energy 0.223714 Eh
Sum of electronic and zero-point Energies -818.154101 Eh
Sum of electronic and thermal Energies -818.138169 Eh
Sum of electronic and thermal Enthalpies -818.137225 Eh
Sum of electronic and thermal Free Energies -818.199284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0577 1.2870 1.0666 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7589 -122.2836 -146.6356 6.5992 6.9654 -4.6570

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