GENERAL INFO

Title: carbetamide_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370180
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N2O3
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: -802.422068436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0997 -1.7838 -7.4626 8.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8299 -90.5664 -102.5775 1.1448 10.4458 1.0707

JOB |

Energies

Energy Value Units
SCF Done: -802.422068436 Eh
Zero-point correction 0.271233 Eh
Thermal correction to Energy 0.288330 Eh
Thermal correction to Enthalpy 0.289274 Eh
Thermal correction to Gibbs Free Energy 0.223168 Eh
Sum of electronic and zero-point Energies -802.150835 Eh
Sum of electronic and thermal Energies -802.133738 Eh
Sum of electronic and thermal Enthalpies -802.132794 Eh
Sum of electronic and thermal Free Energies -802.198901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0997 -1.7838 -7.4626 8.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8299 -90.5664 -102.5775 1.1448 10.4458 1.0707

JOB |

Energies

Energy Value Units
SCF Done: -802.422068436 Eh

Energy Value Units
HF -802.4220684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0997 -1.7838 -7.4626 8.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8298 -90.5664 -102.5775 1.1448 10.4458 1.0707

JOB |

Energies

Energy Value Units
SCF Done: -802.422068436 Eh

Energy Value Units
HF -802.4220684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0997 -1.7838 -7.4626 8.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8298 -90.5664 -102.5775 1.1448 10.4458 1.0707

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.476077828 Eh

Energy Value Units
HF -802.4760778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0291 -1.8358 -7.4787 8.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9631 -90.3701 -102.2903 1.0486 10.4959 1.0798

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