GENERAL INFO

Title: I8_dimer_conf5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479615
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: -2961.34421267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3917 1.4707 1.8500 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.4246 -355.9369 -359.2642 43.0688 -10.6763 -1.5873

JOB |

Energies

Energy Value Units
SCF Done: -2961.34421267 Eh
Zero-point correction 1.281994 Eh
Thermal correction to Energy 1.352659 Eh
Thermal correction to Enthalpy 1.353603 Eh
Thermal correction to Gibbs Free Energy 1.175056 Eh
Sum of electronic and zero-point Energies -2960.062219 Eh
Sum of electronic and thermal Energies -2959.991554 Eh
Sum of electronic and thermal Enthalpies -2959.990609 Eh
Sum of electronic and thermal Free Energies -2960.169156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3917 1.4707 1.8500 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.4247 -355.9369 -359.2642 43.0688 -10.6764 -1.5873

Report data Creative Commons License
This HTML file Creative Commons License