GENERAL INFO

Title: propamocarb_CONF399_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398448
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H20N2O2
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: 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: -615.198398478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 -0.4478 -2.5133 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517

JOB |

Energies

Energy Value Units
SCF Done: -615.198398478 Eh
Zero-point correction 0.294143 Eh
Thermal correction to Energy 0.310100 Eh
Thermal correction to Enthalpy 0.311045 Eh
Thermal correction to Gibbs Free Energy 0.248712 Eh
Sum of electronic and zero-point Energies -614.904255 Eh
Sum of electronic and thermal Energies -614.888298 Eh
Sum of electronic and thermal Enthalpies -614.887354 Eh
Sum of electronic and thermal Free Energies -614.949686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 -0.4478 -2.5133 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517

JOB |

Energies

Energy Value Units
SCF Done: -615.198398478 Eh

Energy Value Units
HF -615.1983985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 -0.4478 -2.5133 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517

JOB |

Energies

Energy Value Units
SCF Done: -615.198398478 Eh

Energy Value Units
HF -615.1983985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 -0.4478 -2.5133 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1829 -76.6222 -90.2278 5.9142 -4.5182 5.2517

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -615.238000738 Eh

Energy Value Units
HF -615.2380007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2099 -0.4866 -2.6402 2.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3416 -76.5826 -89.8695 5.7340 -4.5519 5.1742

Report data Creative Commons License
This HTML file Creative Commons License