GENERAL INFO

Title: /Common_Structures I2_dimer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228270
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: I4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1190.52258133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2519 -0.1000 -0.0000 1.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5247 -100.4987 -109.9284 1.0303 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1190.52258133 Eh
Zero-point correction 0.001383 Eh
Thermal correction to Energy 0.008690 Eh
Thermal correction to Enthalpy 0.009634 Eh
Thermal correction to Gibbs Free Energy -0.039807 Eh
Sum of electronic and zero-point Energies -1190.521198 Eh
Sum of electronic and thermal Energies -1190.513892 Eh
Sum of electronic and thermal Enthalpies -1190.512947 Eh
Sum of electronic and thermal Free Energies -1190.562389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2519 -0.1000 -0.0000 1.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5247 -100.4987 -109.9284 1.0303 -0.0000 -0.0000

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