GENERAL INFO

Title: obn_an_m1_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93214
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H13O2
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: -1 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: -501.317082876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0413 10.8945 4.8848 11.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3735 -103.2279 -77.5080 -0.9050 4.1507 -10.6317

JOB |

Energies

Energy Value Units
SCF Done: -501.317082876 Eh
Zero-point correction 0.198955 Eh
Thermal correction to Energy 0.211479 Eh
Thermal correction to Enthalpy 0.212423 Eh
Thermal correction to Gibbs Free Energy 0.158613 Eh
Sum of electronic and zero-point Energies -501.118127 Eh
Sum of electronic and thermal Energies -501.105604 Eh
Sum of electronic and thermal Enthalpies -501.104660 Eh
Sum of electronic and thermal Free Energies -501.158470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0413 10.8945 4.8848 11.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3735 -103.2279 -77.5080 -0.9050 4.1507 -10.6317

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