GENERAL INFO

Title: 000219128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19I
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: -821.930503140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8396 -0.0668 -2.5027 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0271 -134.7004 -149.3162 0.5989 -8.6033 2.9513

JOB |

Energies

Energy Value Units
SCF Done: -821.930527306 Eh
Zero-point correction 0.331703 Eh
Thermal correction to Energy 0.350977 Eh
Thermal correction to Enthalpy 0.351921 Eh
Thermal correction to Gibbs Free Energy 0.281067 Eh
Sum of electronic and zero-point Energies -821.598824 Eh
Sum of electronic and thermal Energies -821.579551 Eh
Sum of electronic and thermal Enthalpies -821.578606 Eh
Sum of electronic and thermal Free Energies -821.649460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5165 0.4570 -0.6590 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8276 -133.7450 -136.2869 2.3952 1.1575 -0.4094

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