GENERAL INFO

Title: D16
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67363
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H16
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -543.078840423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6887 -0.1751 -0.0430 0.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1964 -69.1306 -84.8451 2.0410 2.1431 -0.2530

JOB |

Energies

Energy Value Units
SCF Done: -543.078840423 Eh
Zero-point correction 0.256335 Eh
Thermal correction to Energy 0.271351 Eh
Thermal correction to Enthalpy 0.272295 Eh
Thermal correction to Gibbs Free Energy 0.211825 Eh
Sum of electronic and zero-point Energies -542.822505 Eh
Sum of electronic and thermal Energies -542.807489 Eh
Sum of electronic and thermal Enthalpies -542.806545 Eh
Sum of electronic and thermal Free Energies -542.867015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6887 -0.1751 -0.0430 0.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1964 -69.1306 -84.8451 2.0410 2.1431 -0.2530

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