GENERAL INFO

Title: prodC-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60662
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H18O4
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: -959.577667602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 1.5929 1.1559 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6557 -107.5679 -116.3894 4.2604 -12.3588 8.9960

JOB |

Energies

Energy Value Units
SCF Done: -959.577667602 Eh
Zero-point correction 0.318573 Eh
Thermal correction to Energy 0.338563 Eh
Thermal correction to Enthalpy 0.339507 Eh
Thermal correction to Gibbs Free Energy 0.268066 Eh
Sum of electronic and zero-point Energies -959.259095 Eh
Sum of electronic and thermal Energies -959.239105 Eh
Sum of electronic and thermal Enthalpies -959.238161 Eh
Sum of electronic and thermal Free Energies -959.309602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 1.5929 1.1559 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6557 -107.5679 -116.3893 4.2604 -12.3588 8.9960

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