GENERAL INFO

Title: propamocarb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464998
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

JOB |

Energies

Energy Value Units
SCF Done: -615.557661519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6594 11.2985 -1.4495 12.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6300 -69.9420 -76.0041 19.9561 -3.6873 -5.7117

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Energies

Energy Value Units
SCF Done: -615.557661519 Eh
Zero-point correction 0.304043 Eh
Thermal correction to Energy 0.320272 Eh
Thermal correction to Enthalpy 0.321216 Eh
Thermal correction to Gibbs Free Energy 0.260242 Eh
Sum of electronic and zero-point Energies -615.253619 Eh
Sum of electronic and thermal Energies -615.237389 Eh
Sum of electronic and thermal Enthalpies -615.236445 Eh
Sum of electronic and thermal Free Energies -615.297419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6594 11.2985 -1.4495 12.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6300 -69.9420 -76.0041 19.9561 -3.6873 -5.7117

JOB |

Energies

Energy Value Units
SCF Done: -615.557661519 Eh

Energy Value Units
HF -615.5576615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6594 11.2985 -1.4495 12.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6300 -69.9420 -76.0041 19.9561 -3.6873 -5.7117

JOB |

Energies

Energy Value Units
SCF Done: -615.557661519 Eh

Energy Value Units
HF -615.5576615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6594 11.2985 -1.4495 12.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6300 -69.9420 -76.0041 19.9561 -3.6873 -5.7117

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.597025257 Eh

Energy Value Units
HF -615.5970253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6594 11.2587 -1.3491 12.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8485 -69.8699 -75.7162 19.9364 -3.7178 -5.7021

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