GENERAL INFO

Title: S1_eq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23030
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C18H20
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -697.981092468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 -0.3731 0.4265 1.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4378 -95.8627 -107.0486 1.7517 -1.0154 -0.3329

JOB |

Energies

Energy Value Units
SCF Done: -697.981092468 Eh
Zero-point correction 0.325972 Eh
Thermal correction to Energy 0.343020 Eh
Thermal correction to Enthalpy 0.343964 Eh
Thermal correction to Gibbs Free Energy 0.280741 Eh
Sum of electronic and zero-point Energies -697.655121 Eh
Sum of electronic and thermal Energies -697.638072 Eh
Sum of electronic and thermal Enthalpies -697.637128 Eh
Sum of electronic and thermal Free Energies -697.700351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 -0.3731 0.4265 1.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4378 -95.8627 -107.0486 1.7516 -1.0154 -0.3329

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