GENERAL INFO

Title: propamocarb_CONF196_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398452
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H20N2O2
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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

JOB |

Energies

Energy Value Units
SCF Done: -615.199286987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -0.2128 -2.5190 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047

JOB |

Energies

Energy Value Units
SCF Done: -615.199286987 Eh
Zero-point correction 0.294435 Eh
Thermal correction to Energy 0.310129 Eh
Thermal correction to Enthalpy 0.311073 Eh
Thermal correction to Gibbs Free Energy 0.249750 Eh
Sum of electronic and zero-point Energies -614.904852 Eh
Sum of electronic and thermal Energies -614.889158 Eh
Sum of electronic and thermal Enthalpies -614.888214 Eh
Sum of electronic and thermal Free Energies -614.949537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -0.2128 -2.5190 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047

JOB |

Energies

Energy Value Units
SCF Done: -615.199286987 Eh

Energy Value Units
HF -615.199287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -0.2128 -2.5190 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047

JOB |

Energies

Energy Value Units
SCF Done: -615.199286987 Eh

Energy Value Units
HF -615.199287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 -0.2128 -2.5190 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -615.238851349 Eh

Energy Value Units
HF -615.2388513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4571 -0.2598 -2.6261 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3272 -75.7552 -88.9964 -7.1877 5.4416 5.5745

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