GENERAL INFO

Title: I8_dimer_conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479608
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: -2961.34584421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0325 0.9669 0.8566 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.4954 -350.8260 -359.7561 44.0142 -6.8367 -0.2114

JOB |

Energies

Energy Value Units
SCF Done: -2961.34584421 Eh
Zero-point correction 1.281998 Eh
Thermal correction to Energy 1.352686 Eh
Thermal correction to Enthalpy 1.353630 Eh
Thermal correction to Gibbs Free Energy 1.175951 Eh
Sum of electronic and zero-point Energies -2960.063846 Eh
Sum of electronic and thermal Energies -2959.993159 Eh
Sum of electronic and thermal Enthalpies -2959.992214 Eh
Sum of electronic and thermal Free Energies -2960.169893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0325 0.9669 0.8567 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.4956 -350.8262 -359.7565 44.0142 -6.8368 -0.2115

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