GENERAL INFO

Title: cis_6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23119
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C17H16
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -657.463720412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 0.6048 -0.0413 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0786 -89.5426 -93.6925 -2.4158 3.0947 4.7213

JOB |

Energies

Energy Value Units
SCF Done: -657.463720412 Eh
Zero-point correction 0.278156 Eh
Thermal correction to Energy 0.292188 Eh
Thermal correction to Enthalpy 0.293132 Eh
Thermal correction to Gibbs Free Energy 0.235572 Eh
Sum of electronic and zero-point Energies -657.185565 Eh
Sum of electronic and thermal Energies -657.171532 Eh
Sum of electronic and thermal Enthalpies -657.170588 Eh
Sum of electronic and thermal Free Energies -657.228148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 0.6048 -0.0413 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0786 -89.5426 -93.6925 -2.4158 3.0947 4.7213

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