GENERAL INFO

Title: propamocarb_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464999
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: -615.555495554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9565 9.0433 1.7061 15.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
6.5290 -75.0320 -73.1809 -23.8374 -6.8830 2.1835

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Energies

Energy Value Units
SCF Done: -615.555495554 Eh
Zero-point correction 0.303531 Eh
Thermal correction to Energy 0.320056 Eh
Thermal correction to Enthalpy 0.321001 Eh
Thermal correction to Gibbs Free Energy 0.258040 Eh
Sum of electronic and zero-point Energies -615.251964 Eh
Sum of electronic and thermal Energies -615.235439 Eh
Sum of electronic and thermal Enthalpies -615.234495 Eh
Sum of electronic and thermal Free Energies -615.297456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9565 9.0433 1.7061 15.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
6.5290 -75.0320 -73.1809 -23.8374 -6.8830 2.1835

JOB |

Energies

Energy Value Units
SCF Done: -615.555495554 Eh

Energy Value Units
HF -615.5554956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9565 9.0433 1.7061 15.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
6.5290 -75.0320 -73.1809 -23.8374 -6.8830 2.1835

JOB |

Energies

Energy Value Units
SCF Done: -615.555495554 Eh

Energy Value Units
HF -615.5554956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9565 9.0433 1.7061 15.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
6.5290 -75.0320 -73.1809 -23.8374 -6.8830 2.1835

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.594995232 Eh

Energy Value Units
HF -615.5949952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9815 9.0458 1.6428 15.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
6.3425 -74.9250 -72.9916 -23.9586 -6.9547 2.1360

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