GENERAL INFO

Title: 000274385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15I
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: -629.234495571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7793 1.2756 0.4783 2.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1964 -120.3098 -104.3431 5.0295 -0.1918 0.9760

JOB |

Energies

Energy Value Units
SCF Done: -629.234363672 Eh
Zero-point correction 0.255910 Eh
Thermal correction to Energy 0.271427 Eh
Thermal correction to Enthalpy 0.272371 Eh
Thermal correction to Gibbs Free Energy 0.210833 Eh
Sum of electronic and zero-point Energies -628.978454 Eh
Sum of electronic and thermal Energies -628.962936 Eh
Sum of electronic and thermal Enthalpies -628.961992 Eh
Sum of electronic and thermal Free Energies -629.023531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1969 -0.1883 0.4002 2.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4752 -110.7316 -104.4057 5.5288 -1.9059 1.0751

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