GENERAL INFO

Title: propamocarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464996
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: -615.557661203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6678 11.2996 -1.4467 12.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5926 -69.9457 -76.0029 19.9628 -3.6925 -5.7078

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Energies

Energy Value Units
SCF Done: -615.557661203 Eh
Zero-point correction 0.304111 Eh
Thermal correction to Energy 0.320305 Eh
Thermal correction to Enthalpy 0.321249 Eh
Thermal correction to Gibbs Free Energy 0.260453 Eh
Sum of electronic and zero-point Energies -615.253550 Eh
Sum of electronic and thermal Energies -615.237356 Eh
Sum of electronic and thermal Enthalpies -615.236412 Eh
Sum of electronic and thermal Free Energies -615.297208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6678 11.2996 -1.4467 12.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5926 -69.9457 -76.0029 19.9628 -3.6925 -5.7078

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Energies

Energy Value Units
SCF Done: -615.557661203 Eh

Energy Value Units
HF -615.5576612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6678 11.2996 -1.4467 12.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5926 -69.9457 -76.0029 19.9628 -3.6925 -5.7078

JOB |

Energies

Energy Value Units
SCF Done: -615.557661203 Eh

Energy Value Units
HF -615.5576612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6678 11.2996 -1.4467 12.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5926 -69.9457 -76.0029 19.9628 -3.6925 -5.7078

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.597024973 Eh

Energy Value Units
HF -615.597025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6677 11.2599 -1.3464 12.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8112 -69.8737 -75.7152 19.9431 -3.7231 -5.6980

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