GENERAL INFO

Title: ar3m2obn_meoh_B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93284
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: -1846.90048388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 3.9228 1.1058 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6038 -247.7831 -238.1251 2.1895 7.5423 -6.1103

JOB |

Energies

Energy Value Units
SCF Done: -1846.90048388 Eh
Zero-point correction 0.747942 Eh
Thermal correction to Energy 0.788261 Eh
Thermal correction to Enthalpy 0.789205 Eh
Thermal correction to Gibbs Free Energy 0.670507 Eh
Sum of electronic and zero-point Energies -1846.152541 Eh
Sum of electronic and thermal Energies -1846.112223 Eh
Sum of electronic and thermal Enthalpies -1846.111278 Eh
Sum of electronic and thermal Free Energies -1846.229977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 3.9228 1.1058 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6036 -247.7830 -238.1250 2.1896 7.5423 -6.1103

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