GENERAL INFO

Title: zn-mecn_cyclam_2_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97315
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C30H38N6OZn
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1635.56482421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.0703 92.6426 113.8512 152.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
19.0396 728.2761 1191.1036 372.7266 455.4763 1109.8698

JOB |

Energies

Energy Value Units
SCF Done: -1635.56482421 Eh
Zero-point correction 0.650509 Eh
Thermal correction to Energy 0.685144 Eh
Thermal correction to Enthalpy 0.686088 Eh
Thermal correction to Gibbs Free Energy 0.582993 Eh
Sum of electronic and zero-point Energies -1634.914316 Eh
Sum of electronic and thermal Energies -1634.879680 Eh
Sum of electronic and thermal Enthalpies -1634.878736 Eh
Sum of electronic and thermal Free Energies -1634.981831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.0703 92.6426 113.8512 152.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
19.0395 728.2762 1191.1040 372.7265 455.4762 1109.8700

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