GENERAL INFO

Title: ar3m2obn_meoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93283
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C37H44N2O4
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1846.90233764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 -0.4607 0.8542 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2225 -238.1550 -236.5755 8.4263 1.3135 8.3170

JOB |

Energies

Energy Value Units
SCF Done: -1846.90233764 Eh
Zero-point correction 0.747117 Eh
Thermal correction to Energy 0.787959 Eh
Thermal correction to Enthalpy 0.788903 Eh
Thermal correction to Gibbs Free Energy 0.668279 Eh
Sum of electronic and zero-point Energies -1846.155220 Eh
Sum of electronic and thermal Energies -1846.114378 Eh
Sum of electronic and thermal Enthalpies -1846.113434 Eh
Sum of electronic and thermal Free Energies -1846.234059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 -0.4607 0.8542 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2222 -238.1551 -236.5752 8.4264 1.3134 8.3169

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