GENERAL INFO

Title: TSE7N-goldless
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87620
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H9NO2
Calculation type: Geometry optimization TS
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: -477.331043019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3323 -3.3719 1.4887 9.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7840 -56.0428 -50.3842 -9.4560 -2.4398 1.6598

JOB |

Energies

Energy Value Units
SCF Done: -477.331043019 Eh
Zero-point correction 0.155032 Eh
Thermal correction to Energy 0.163100 Eh
Thermal correction to Enthalpy 0.164045 Eh
Thermal correction to Gibbs Free Energy 0.122185 Eh
Sum of electronic and zero-point Energies -477.176011 Eh
Sum of electronic and thermal Energies -477.167943 Eh
Sum of electronic and thermal Enthalpies -477.166998 Eh
Sum of electronic and thermal Free Energies -477.208858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3323 -3.3719 1.4887 9.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7840 -56.0428 -50.3842 -9.4560 -2.4398 1.6598

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