GENERAL INFO

Title: M2´
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 10 H 10 O 1
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: -461.957046615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8633 2.5682 0.5622 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6105 -58.6460 -64.1648 9.2582 2.2617 -3.6161

JOB |

Energies

Energy Value Units
SCF Done: -461.957046615 Eh
Zero-point correction 0.167067 Eh
Thermal correction to Energy 0.177304 Eh
Thermal correction to Enthalpy 0.178248 Eh
Thermal correction to Gibbs Free Energy 0.131088 Eh
Sum of electronic and zero-point Energies -461.789980 Eh
Sum of electronic and thermal Energies -461.779743 Eh
Sum of electronic and thermal Enthalpies -461.778799 Eh
Sum of electronic and thermal Free Energies -461.825958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8633 2.5682 0.5622 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6104 -58.6459 -64.1648 9.2582 2.2617 -3.6161

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