GENERAL INFO

Title: t_M2´-M2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 10 H 10 O 1
Calculation type: Geometry optimization TS
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: -461.943950924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 3.0090 1.3107 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3076 -63.4611 -64.4455 7.4889 2.9130 0.3448

JOB |

Energies

Energy Value Units
SCF Done: -461.943950924 Eh
Zero-point correction 0.166144 Eh
Thermal correction to Energy 0.175925 Eh
Thermal correction to Enthalpy 0.176869 Eh
Thermal correction to Gibbs Free Energy 0.130599 Eh
Sum of electronic and zero-point Energies -461.777807 Eh
Sum of electronic and thermal Energies -461.768026 Eh
Sum of electronic and thermal Enthalpies -461.767082 Eh
Sum of electronic and thermal Free Energies -461.813352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 3.0090 1.3107 3.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3076 -63.4611 -64.4455 7.4889 2.9130 0.3448

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