GENERAL INFO

Title: propamocarb_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398455
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: -615.202020310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4220 3.6861 0.1321 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -90.3069 -82.9455 -5.9658 -3.0240 3.1033

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Energies

Energy Value Units
SCF Done: -615.202020310 Eh
Zero-point correction 0.294551 Eh
Thermal correction to Energy 0.310092 Eh
Thermal correction to Enthalpy 0.311036 Eh
Thermal correction to Gibbs Free Energy 0.250006 Eh
Sum of electronic and zero-point Energies -614.907469 Eh
Sum of electronic and thermal Energies -614.891929 Eh
Sum of electronic and thermal Enthalpies -614.890984 Eh
Sum of electronic and thermal Free Energies -614.952015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4220 3.6861 0.1321 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -90.3070 -82.9455 -5.9658 -3.0240 3.1033

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Energies

Energy Value Units
SCF Done: -615.202020310 Eh

Energy Value Units
HF -615.2020203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4220 3.6861 0.1321 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -90.3069 -82.9455 -5.9658 -3.0240 3.1033

JOB |

Energies

Energy Value Units
SCF Done: -615.202020310 Eh

Energy Value Units
HF -615.2020203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4220 3.6861 0.1321 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -90.3069 -82.9455 -5.9658 -3.0240 3.1033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.241294462 Eh

Energy Value Units
HF -615.2412945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3871 3.7035 0.0536 4.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2864 -90.2078 -82.7731 -6.0195 -2.9167 3.1056

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