GENERAL INFO

Title: Isoprocarb_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388304
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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: -633.651472577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 1.8433 2.8964 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8594 -79.1566 -91.2380 -4.1608 -8.8010 -3.1707

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Energies

Energy Value Units
SCF Done: -633.651472577 Eh
Zero-point correction 0.242742 Eh
Thermal correction to Energy 0.257416 Eh
Thermal correction to Enthalpy 0.258361 Eh
Thermal correction to Gibbs Free Energy 0.199458 Eh
Sum of electronic and zero-point Energies -633.408730 Eh
Sum of electronic and thermal Energies -633.394056 Eh
Sum of electronic and thermal Enthalpies -633.393112 Eh
Sum of electronic and thermal Free Energies -633.452014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 1.8433 2.8964 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8594 -79.1566 -91.2380 -4.1608 -8.8010 -3.1707

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Energies

Energy Value Units
SCF Done: -633.651472577 Eh

Energy Value Units
HF -633.6514726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 1.8433 2.8964 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8594 -79.1566 -91.2380 -4.1608 -8.8010 -3.1707

JOB |

Energies

Energy Value Units
SCF Done: -633.651472577 Eh

Energy Value Units
HF -633.6514726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 1.8433 2.8964 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8594 -79.1566 -91.2380 -4.1608 -8.8010 -3.1707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -633.694684012 Eh

Energy Value Units
HF -633.694684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 1.8662 2.9556 3.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3144 -79.2298 -90.8548 -4.0448 -8.8288 -3.1339

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