GENERAL INFO

Title: I8_dimer_conf10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479617
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: -2961.34248857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2992 1.1447 1.5838 3.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.0236 -348.2213 -359.2217 45.0216 -9.5286 -3.1875

JOB |

Energies

Energy Value Units
SCF Done: -2961.34248857 Eh
Zero-point correction 1.281541 Eh
Thermal correction to Energy 1.352537 Eh
Thermal correction to Enthalpy 1.353481 Eh
Thermal correction to Gibbs Free Energy 1.173698 Eh
Sum of electronic and zero-point Energies -2960.060947 Eh
Sum of electronic and thermal Energies -2959.989952 Eh
Sum of electronic and thermal Enthalpies -2959.989007 Eh
Sum of electronic and thermal Free Energies -2960.168790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2992 1.1448 1.5838 3.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.0237 -348.2214 -359.2218 45.0217 -9.5287 -3.1876

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