GENERAL INFO

Title: I8_dimer_conf12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479616
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C44H88N6Si2Na2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -2961.34405675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3874 1.0129 1.4310 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.3977 -347.9909 -359.7291 45.0413 -7.4539 -1.8165

JOB |

Energies

Energy Value Units
SCF Done: -2961.34405675 Eh
Zero-point correction 1.282124 Eh
Thermal correction to Energy 1.352755 Eh
Thermal correction to Enthalpy 1.353699 Eh
Thermal correction to Gibbs Free Energy 1.175529 Eh
Sum of electronic and zero-point Energies -2960.061933 Eh
Sum of electronic and thermal Energies -2959.991302 Eh
Sum of electronic and thermal Enthalpies -2959.990357 Eh
Sum of electronic and thermal Free Energies -2960.168528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3874 1.0129 1.4310 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.3976 -347.9907 -359.7289 45.0413 -7.4538 -1.8165

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