GENERAL INFO

Title: furametpyr_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424114
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1435.12332392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 4.4459 -1.9257 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3088 -142.7319 -145.6884 -6.4429 6.1637 -4.9443

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Energies

Energy Value Units
SCF Done: -1435.12332392 Eh
Zero-point correction 0.347180 Eh
Thermal correction to Energy 0.369574 Eh
Thermal correction to Enthalpy 0.370518 Eh
Thermal correction to Gibbs Free Energy 0.295122 Eh
Sum of electronic and zero-point Energies -1434.776144 Eh
Sum of electronic and thermal Energies -1434.753750 Eh
Sum of electronic and thermal Enthalpies -1434.752806 Eh
Sum of electronic and thermal Free Energies -1434.828202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 4.4459 -1.9257 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3088 -142.7319 -145.6884 -6.4429 6.1637 -4.9443

JOB |

Energies

Energy Value Units
SCF Done: -1435.12332392 Eh

Energy Value Units
HF -1435.1233239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 4.4459 -1.9257 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3088 -142.7319 -145.6884 -6.4429 6.1637 -4.9443

JOB |

Energies

Energy Value Units
SCF Done: -1435.12332392 Eh

Energy Value Units
HF -1435.1233239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 4.4459 -1.9257 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3088 -142.7319 -145.6884 -6.4429 6.1637 -4.9443

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1435.19482398 Eh

Energy Value Units
HF -1435.194824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4128 4.4017 -1.7730 5.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7107 -142.5117 -145.2518 -5.8712 5.9093 -4.9277

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