GENERAL INFO

Title: I8_dimer_conf4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479614
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: -2961.34532231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3485 1.1481 1.2459 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4072 -354.2999 -359.3289 42.6229 -9.9669 -1.0946

JOB |

Energies

Energy Value Units
SCF Done: -2961.34532231 Eh
Zero-point correction 1.282050 Eh
Thermal correction to Energy 1.352668 Eh
Thermal correction to Enthalpy 1.353612 Eh
Thermal correction to Gibbs Free Energy 1.175791 Eh
Sum of electronic and zero-point Energies -2960.063273 Eh
Sum of electronic and thermal Energies -2959.992654 Eh
Sum of electronic and thermal Enthalpies -2959.991710 Eh
Sum of electronic and thermal Free Energies -2960.169531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3485 1.1482 1.2459 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.4074 -354.3001 -359.3293 42.6229 -9.9669 -1.0946

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