GENERAL INFO

Title: propamocarb_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465000
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -615.563588746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5818 9.3147 -1.5089 10.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337

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Energies

Energy Value Units
SCF Done: -615.563588746 Eh
Zero-point correction 0.304402 Eh
Thermal correction to Energy 0.320923 Eh
Thermal correction to Enthalpy 0.321867 Eh
Thermal correction to Gibbs Free Energy 0.259228 Eh
Sum of electronic and zero-point Energies -615.259187 Eh
Sum of electronic and thermal Energies -615.242666 Eh
Sum of electronic and thermal Enthalpies -615.241721 Eh
Sum of electronic and thermal Free Energies -615.304361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5818 9.3147 -1.5089 10.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337

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Energies

Energy Value Units
SCF Done: -615.563588746 Eh

Energy Value Units
HF -615.5635887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5818 9.3147 -1.5089 10.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337

JOB |

Energies

Energy Value Units
SCF Done: -615.563588746 Eh

Energy Value Units
HF -615.5635887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5818 9.3147 -1.5089 10.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -615.603436165 Eh

Energy Value Units
HF -615.6034362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6096 9.3215 -1.5453 10.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7222 -62.5942 -80.3187 24.8133 2.2451 7.1659

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