GENERAL INFO

Title: C54H72_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320025
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C54H72
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 CI NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2100.02259886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.1270 -340.1443 -333.9693 0.0124 0.0014 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2100.02259886 Eh
Zero-point correction 1.170131 Eh
Thermal correction to Energy 1.206976 Eh
Thermal correction to Enthalpy 1.207920 Eh
Thermal correction to Gibbs Free Energy 1.109192 Eh
Sum of electronic and zero-point Energies -2098.852467 Eh
Sum of electronic and thermal Energies -2098.815623 Eh
Sum of electronic and thermal Enthalpies -2098.814678 Eh
Sum of electronic and thermal Free Energies -2098.913407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.1270 -340.1443 -333.9693 0.0124 0.0014 -0.0040

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