GENERAL INFO

Title: P2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88107
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: -477.345084450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 0.7716 -0.7682 1.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8518 -52.8288 -51.6880 2.5783 -2.3030 4.6969

JOB |

Energies

Energy Value Units
SCF Done: -477.345084450 Eh
Zero-point correction 0.154475 Eh
Thermal correction to Energy 0.163828 Eh
Thermal correction to Enthalpy 0.164772 Eh
Thermal correction to Gibbs Free Energy 0.119638 Eh
Sum of electronic and zero-point Energies -477.190609 Eh
Sum of electronic and thermal Energies -477.181257 Eh
Sum of electronic and thermal Enthalpies -477.180312 Eh
Sum of electronic and thermal Free Energies -477.225447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 0.7716 -0.7682 1.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8518 -52.8288 -51.6880 2.5783 -2.3030 4.6969

Report data Creative Commons License
This HTML file Creative Commons License