GENERAL INFO

Title: flobn_meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93226
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H28O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1272.47645191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9469 -0.1599 2.1793 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8604 -163.1336 -174.1984 5.5238 1.5329 6.0665

JOB |

Energies

Energy Value Units
SCF Done: -1272.47645191 Eh
Zero-point correction 0.492824 Eh
Thermal correction to Energy 0.521698 Eh
Thermal correction to Enthalpy 0.522642 Eh
Thermal correction to Gibbs Free Energy 0.429607 Eh
Sum of electronic and zero-point Energies -1271.983628 Eh
Sum of electronic and thermal Energies -1271.954754 Eh
Sum of electronic and thermal Enthalpies -1271.953810 Eh
Sum of electronic and thermal Free Energies -1272.046845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9469 -0.1599 2.1793 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8604 -163.1336 -174.1984 5.5238 1.5329 6.0666

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