GENERAL INFO

Title: I8_dimer_conf9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479598
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: -2961.34525984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8374 1.0170 1.3346 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.8402 -353.8084 -359.2935 42.4790 -10.6594 -1.2729

JOB |

Energies

Energy Value Units
SCF Done: -2961.34525984 Eh
Zero-point correction 1.281840 Eh
Thermal correction to Energy 1.352460 Eh
Thermal correction to Enthalpy 1.353404 Eh
Thermal correction to Gibbs Free Energy 1.176419 Eh
Sum of electronic and zero-point Energies -2960.063420 Eh
Sum of electronic and thermal Energies -2959.992800 Eh
Sum of electronic and thermal Enthalpies -2959.991856 Eh
Sum of electronic and thermal Free Energies -2960.168841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8374 1.0171 1.3346 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.8402 -353.8085 -359.2936 42.4790 -10.6595 -1.2730

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