GENERAL INFO

Title: propamocarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464995
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C9H21N2O2
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: 1 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: -615.555906655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4616 7.5178 5.6288 13.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0764 -80.2100 -65.8523 15.4251 8.9020 5.0801

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Energies

Energy Value Units
SCF Done: -615.555906655 Eh
Zero-point correction 0.303601 Eh
Thermal correction to Energy 0.319271 Eh
Thermal correction to Enthalpy 0.320215 Eh
Thermal correction to Gibbs Free Energy 0.259813 Eh
Sum of electronic and zero-point Energies -615.252306 Eh
Sum of electronic and thermal Energies -615.236636 Eh
Sum of electronic and thermal Enthalpies -615.235692 Eh
Sum of electronic and thermal Free Energies -615.296093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4616 7.5178 5.6288 13.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0764 -80.2100 -65.8523 15.4251 8.9020 5.0801

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Energies

Energy Value Units
SCF Done: -615.555906655 Eh

Energy Value Units
HF -615.5559067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4616 7.5178 5.6288 13.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0764 -80.2100 -65.8523 15.4251 8.9020 5.0801

JOB |

Energies

Energy Value Units
SCF Done: -615.555906655 Eh

Energy Value Units
HF -615.5559067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4616 7.5178 5.6288 13.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0764 -80.2100 -65.8523 15.4251 8.9020 5.0801

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.595444503 Eh

Energy Value Units
HF -615.5954445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4623 7.5726 5.6065 13.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4474 -80.0281 -65.7047 15.4690 8.8939 5.1009

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