GENERAL INFO

Title: carbetamide_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370182
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -802.424002667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -1.2980 -6.7232 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0919 -92.9621 -100.7908 -1.3223 -9.4046 0.9474

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Energies

Energy Value Units
SCF Done: -802.424002667 Eh
Zero-point correction 0.271363 Eh
Thermal correction to Energy 0.288475 Eh
Thermal correction to Enthalpy 0.289419 Eh
Thermal correction to Gibbs Free Energy 0.223134 Eh
Sum of electronic and zero-point Energies -802.152640 Eh
Sum of electronic and thermal Energies -802.135527 Eh
Sum of electronic and thermal Enthalpies -802.134583 Eh
Sum of electronic and thermal Free Energies -802.200869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -1.2980 -6.7232 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0918 -92.9621 -100.7908 -1.3223 -9.4046 0.9474

JOB |

Energies

Energy Value Units
SCF Done: -802.424002667 Eh

Energy Value Units
HF -802.4240027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -1.2980 -6.7232 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0918 -92.9621 -100.7908 -1.3223 -9.4046 0.9474

JOB |

Energies

Energy Value Units
SCF Done: -802.424002667 Eh

Energy Value Units
HF -802.4240027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -1.2980 -6.7232 7.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0918 -92.9621 -100.7908 -1.3223 -9.4046 0.9474

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -802.478279205 Eh

Energy Value Units
HF -802.4782792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6376 -1.3355 -6.7207 7.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2058 -92.7339 -100.5679 -1.2132 -9.4220 0.9650

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