GENERAL INFO

Title: /3x3 3x3-2L_AB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216293
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C60H28
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2302.81799857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 0.0573 0.0820 0.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8942 -264.9583 -349.7595 -3.8993 -19.2629 -13.0063

JOB |

Energies

Energy Value Units
SCF Done: -2302.81799857 Eh
Zero-point correction 0.689298 Eh
Thermal correction to Energy 0.725531 Eh
Thermal correction to Enthalpy 0.726475 Eh
Thermal correction to Gibbs Free Energy 0.627607 Eh
Sum of electronic and zero-point Energies -2302.128700 Eh
Sum of electronic and thermal Energies -2302.092468 Eh
Sum of electronic and thermal Enthalpies -2302.091523 Eh
Sum of electronic and thermal Free Energies -2302.190392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 0.0573 0.0820 0.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8942 -264.9584 -349.7595 -3.8993 -19.2629 -13.0063

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