GENERAL INFO

Title: carbetamide_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370181
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: -802.424002529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7077 -1.2948 -6.7292 7.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0650 -92.9577 -100.8092 -1.3150 -9.4334 0.9567

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Energies

Energy Value Units
SCF Done: -802.424002529 Eh
Zero-point correction 0.271349 Eh
Thermal correction to Energy 0.288469 Eh
Thermal correction to Enthalpy 0.289413 Eh
Thermal correction to Gibbs Free Energy 0.223036 Eh
Sum of electronic and zero-point Energies -802.152654 Eh
Sum of electronic and thermal Energies -802.135534 Eh
Sum of electronic and thermal Enthalpies -802.134590 Eh
Sum of electronic and thermal Free Energies -802.200966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7077 -1.2948 -6.7292 7.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0650 -92.9577 -100.8092 -1.3150 -9.4334 0.9567

JOB |

Energies

Energy Value Units
SCF Done: -802.424002529 Eh

Energy Value Units
HF -802.4240025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7077 -1.2948 -6.7292 7.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0650 -92.9577 -100.8092 -1.3150 -9.4334 0.9567

JOB |

Energies

Energy Value Units
SCF Done: -802.424002529 Eh

Energy Value Units
HF -802.4240025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7077 -1.2948 -6.7292 7.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0650 -92.9577 -100.8092 -1.3150 -9.4334 0.9567

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -802.478277594 Eh

Energy Value Units
HF -802.4782776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6336 -1.3322 -6.7266 7.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1793 -92.7289 -100.5861 -1.2058 -9.4502 0.9745

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