GENERAL INFO

Title: propamocarb_CONF356_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398453
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H20N2O2
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: -615.200351603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 3.1254 -0.5221 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044

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Energies

Energy Value Units
SCF Done: -615.200351603 Eh
Zero-point correction 0.294192 Eh
Thermal correction to Energy 0.310079 Eh
Thermal correction to Enthalpy 0.311023 Eh
Thermal correction to Gibbs Free Energy 0.248561 Eh
Sum of electronic and zero-point Energies -614.906160 Eh
Sum of electronic and thermal Energies -614.890272 Eh
Sum of electronic and thermal Enthalpies -614.889328 Eh
Sum of electronic and thermal Free Energies -614.951790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 3.1254 -0.5221 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044

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Energies

Energy Value Units
SCF Done: -615.200351603 Eh

Energy Value Units
HF -615.2003516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 3.1254 -0.5221 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044

JOB |

Energies

Energy Value Units
SCF Done: -615.200351603 Eh

Energy Value Units
HF -615.2003516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8148 3.1254 -0.5221 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.240044369 Eh

Energy Value Units
HF -615.2400444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 3.1470 -0.6136 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8181 -88.1461 -83.3198 -6.3620 0.2252 2.8500

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