GENERAL INFO

Title: asty
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308070
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - 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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -309.307660952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2142 0.0126 -0.0001 0.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0695 -40.3119 -54.0822 -0.0794 -0.0005 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -309.307660952 Eh
Zero-point correction 0.134080 Eh
Thermal correction to Energy 0.140824 Eh
Thermal correction to Enthalpy 0.141768 Eh
Thermal correction to Gibbs Free Energy 0.102819 Eh
Sum of electronic and zero-point Energies -309.173581 Eh
Sum of electronic and thermal Energies -309.166837 Eh
Sum of electronic and thermal Enthalpies -309.165893 Eh
Sum of electronic and thermal Free Energies -309.204842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2142 0.0126 -0.0001 0.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0695 -40.3119 -54.0822 -0.0794 -0.0005 -0.0010

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