GENERAL INFO

Title: I8_dimer_conf27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479601
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: -2961.34337521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3675 0.9237 1.1120 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8506 -352.2221 -359.2740 43.9361 -7.8105 -1.0577

JOB |

Energies

Energy Value Units
SCF Done: -2961.34337521 Eh
Zero-point correction 1.283116 Eh
Thermal correction to Energy 1.353483 Eh
Thermal correction to Enthalpy 1.354427 Eh
Thermal correction to Gibbs Free Energy 1.177372 Eh
Sum of electronic and zero-point Energies -2960.060260 Eh
Sum of electronic and thermal Energies -2959.989892 Eh
Sum of electronic and thermal Enthalpies -2959.988948 Eh
Sum of electronic and thermal Free Energies -2960.166003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3675 0.9237 1.1120 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.8506 -352.2221 -359.2741 43.9361 -7.8105 -1.0577

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