GENERAL INFO

Title: ar3m2obn_meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93282
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C37H44N2O4
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: -1846.89837103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6993 -0.3955 0.6316 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7159 -240.0917 -237.6053 7.8232 1.2957 7.9050

JOB |

Energies

Energy Value Units
SCF Done: -1846.89837103 Eh
Zero-point correction 0.747268 Eh
Thermal correction to Energy 0.788078 Eh
Thermal correction to Enthalpy 0.789022 Eh
Thermal correction to Gibbs Free Energy 0.668607 Eh
Sum of electronic and zero-point Energies -1846.151103 Eh
Sum of electronic and thermal Energies -1846.110293 Eh
Sum of electronic and thermal Enthalpies -1846.109349 Eh
Sum of electronic and thermal Free Energies -1846.229764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6993 -0.3954 0.6316 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.7160 -240.0916 -237.6053 7.8232 1.2957 7.9050

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