GENERAL INFO

Title: D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 20 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB97D - 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -923.902308690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3507 1.0310 -0.0020 3.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3540 -130.1815 -126.8281 -3.0651 -7.9817 -8.5537

JOB |

Energies

Energy Value Units
SCF Done: -923.902308690 Eh
Zero-point correction 0.339945 Eh
Thermal correction to Energy 0.360460 Eh
Thermal correction to Enthalpy 0.361404 Eh
Thermal correction to Gibbs Free Energy 0.290078 Eh
Sum of electronic and zero-point Energies -923.562364 Eh
Sum of electronic and thermal Energies -923.541848 Eh
Sum of electronic and thermal Enthalpies -923.540904 Eh
Sum of electronic and thermal Free Energies -923.612231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3507 1.0311 -0.0020 3.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3540 -130.1815 -126.8281 -3.0651 -7.9817 -8.5537

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