GENERAL INFO

Title: P2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88106
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H9NO2
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: -477.328549684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4782 2.9725 1.2300 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4719 -56.4783 -50.7334 2.2955 -2.4885 5.4181

JOB |

Energies

Energy Value Units
SCF Done: -477.328549684 Eh
Zero-point correction 0.154441 Eh
Thermal correction to Energy 0.163558 Eh
Thermal correction to Enthalpy 0.164502 Eh
Thermal correction to Gibbs Free Energy 0.120332 Eh
Sum of electronic and zero-point Energies -477.174109 Eh
Sum of electronic and thermal Energies -477.164992 Eh
Sum of electronic and thermal Enthalpies -477.164048 Eh
Sum of electronic and thermal Free Energies -477.208217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4782 2.9725 1.2300 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4719 -56.4783 -50.7334 2.2955 -2.4885 5.4181

Report data Creative Commons License
This HTML file Creative Commons License