GENERAL INFO

Title: propamocarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464997
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: -615.557661072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6718 11.2992 1.4453 12.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5760 -69.9466 -76.0032 -19.9641 -3.6937 5.7060

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Energies

Energy Value Units
SCF Done: -615.557661072 Eh
Zero-point correction 0.304136 Eh
Thermal correction to Energy 0.320316 Eh
Thermal correction to Enthalpy 0.321261 Eh
Thermal correction to Gibbs Free Energy 0.260531 Eh
Sum of electronic and zero-point Energies -615.253525 Eh
Sum of electronic and thermal Energies -615.237345 Eh
Sum of electronic and thermal Enthalpies -615.236400 Eh
Sum of electronic and thermal Free Energies -615.297130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6718 11.2992 1.4453 12.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5760 -69.9466 -76.0032 -19.9641 -3.6937 5.7060

JOB |

Energies

Energy Value Units
SCF Done: -615.557661072 Eh

Energy Value Units
HF -615.5576611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6718 11.2992 1.4453 12.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5760 -69.9466 -76.0032 -19.9641 -3.6937 5.7060

JOB |

Energies

Energy Value Units
SCF Done: -615.557661072 Eh

Energy Value Units
HF -615.5576611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6718 11.2992 1.4453 12.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5760 -69.9466 -76.0032 -19.9641 -3.6937 5.7060

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.597024900 Eh

Energy Value Units
HF -615.5970249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6717 11.2595 1.3451 12.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7948 -69.8747 -75.7156 -19.9444 -3.7243 5.6961

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