GENERAL INFO

Title: pm4Ad2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67479
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H17O4
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: 1 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: -463.329048385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 13.9077 3.9179 14.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0010 -26.0821 -34.9404 -14.2408 -2.1597 -6.6787

JOB |

Energies

Energy Value Units
SCF Done: -463.329048385 Eh
Zero-point correction 0.226037 Eh
Thermal correction to Energy 0.241967 Eh
Thermal correction to Enthalpy 0.242911 Eh
Thermal correction to Gibbs Free Energy 0.180131 Eh
Sum of electronic and zero-point Energies -463.103011 Eh
Sum of electronic and thermal Energies -463.087082 Eh
Sum of electronic and thermal Enthalpies -463.086137 Eh
Sum of electronic and thermal Free Energies -463.148917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 13.9077 3.9179 14.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0010 -26.0821 -34.9404 -14.2408 -2.1597 -6.6787

Report data Creative Commons License
This HTML file Creative Commons License