GENERAL INFO

Title: /4x4 4x4-1L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216298
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C48H18
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

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

JOB |

Energies

Energy Value Units
SCF Done: -1839.59608261 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
-195.3863 -200.2433 -278.2690 -0.2758 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1839.59608261 Eh
Zero-point correction 0.502107 Eh
Thermal correction to Energy 0.529182 Eh
Thermal correction to Enthalpy 0.530127 Eh
Thermal correction to Gibbs Free Energy 0.448047 Eh
Sum of electronic and zero-point Energies -1839.093976 Eh
Sum of electronic and thermal Energies -1839.066900 Eh
Sum of electronic and thermal Enthalpies -1839.065956 Eh
Sum of electronic and thermal Free Energies -1839.148035 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
-195.3863 -200.2435 -278.2690 -0.2758 -0.0004 -0.0006

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