GENERAL INFO

Title: carbetamide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370185
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: -802.422623044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 -1.9788 -3.1868 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2252 -91.0240 -106.9183 4.4857 -16.1642 -1.5818

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Energies

Energy Value Units
SCF Done: -802.422623044 Eh
Zero-point correction 0.271519 Eh
Thermal correction to Energy 0.288573 Eh
Thermal correction to Enthalpy 0.289517 Eh
Thermal correction to Gibbs Free Energy 0.224122 Eh
Sum of electronic and zero-point Energies -802.151104 Eh
Sum of electronic and thermal Energies -802.134051 Eh
Sum of electronic and thermal Enthalpies -802.133106 Eh
Sum of electronic and thermal Free Energies -802.198501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 -1.9788 -3.1868 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2252 -91.0240 -106.9183 4.4857 -16.1642 -1.5818

JOB |

Energies

Energy Value Units
SCF Done: -802.422623044 Eh

Energy Value Units
HF -802.422623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 -1.9788 -3.1868 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2252 -91.0240 -106.9183 4.4857 -16.1642 -1.5818

JOB |

Energies

Energy Value Units
SCF Done: -802.422623044 Eh

Energy Value Units
HF -802.422623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 -1.9788 -3.1868 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2252 -91.0240 -106.9183 4.4857 -16.1642 -1.5818

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -802.476996506 Eh

Energy Value Units
HF -802.4769965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1555 -2.0382 -3.1196 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7459 -90.8363 -106.6074 4.4871 -15.9442 -1.5216

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