GENERAL INFO

Title: carbetamide_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370184
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

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Energies

Energy Value Units
SCF Done: -802.424002656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 -1.2992 -6.7244 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0855 -92.9639 -100.7901 1.3322 9.4073 0.9454

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Energies

Energy Value Units
SCF Done: -802.424002656 Eh
Zero-point correction 0.271362 Eh
Thermal correction to Energy 0.288475 Eh
Thermal correction to Enthalpy 0.289419 Eh
Thermal correction to Gibbs Free Energy 0.223129 Eh
Sum of electronic and zero-point Energies -802.152641 Eh
Sum of electronic and thermal Energies -802.135528 Eh
Sum of electronic and thermal Enthalpies -802.134584 Eh
Sum of electronic and thermal Free Energies -802.200873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 -1.2992 -6.7244 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0855 -92.9639 -100.7900 1.3322 9.4073 0.9454

JOB |

Energies

Energy Value Units
SCF Done: -802.424002656 Eh

Energy Value Units
HF -802.4240027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 -1.2992 -6.7244 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0855 -92.9639 -100.7901 1.3322 9.4073 0.9454

JOB |

Energies

Energy Value Units
SCF Done: -802.424002656 Eh

Energy Value Units
HF -802.4240027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 -1.2992 -6.7244 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0855 -92.9639 -100.7901 1.3322 9.4073 0.9454

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -802.478279451 Eh

Energy Value Units
HF -802.4782795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6369 -1.3368 -6.7218 7.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1995 -92.7355 -100.5673 1.2231 9.4246 0.9631

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