GENERAL INFO

Title: Isoprocarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388301
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: -633.651620991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 1.1511 -3.0375 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5462 -78.6783 -90.9011 2.1686 -9.8961 1.3350

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Energies

Energy Value Units
SCF Done: -633.651620991 Eh
Zero-point correction 0.242760 Eh
Thermal correction to Energy 0.257498 Eh
Thermal correction to Enthalpy 0.258442 Eh
Thermal correction to Gibbs Free Energy 0.199149 Eh
Sum of electronic and zero-point Energies -633.408861 Eh
Sum of electronic and thermal Energies -633.394123 Eh
Sum of electronic and thermal Enthalpies -633.393179 Eh
Sum of electronic and thermal Free Energies -633.452472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 1.1511 -3.0375 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5462 -78.6783 -90.9011 2.1686 -9.8961 1.3350

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Energies

Energy Value Units
SCF Done: -633.651620991 Eh

Energy Value Units
HF -633.651621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 1.1511 -3.0375 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5462 -78.6783 -90.9011 2.1686 -9.8961 1.3350

JOB |

Energies

Energy Value Units
SCF Done: -633.651620991 Eh

Energy Value Units
HF -633.651621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8369 1.1511 -3.0375 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5462 -78.6783 -90.9011 2.1686 -9.8961 1.3350

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -633.694825396 Eh

Energy Value Units
HF -633.6948254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8567 1.1536 -3.1069 3.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0143 -78.7658 -90.5051 2.0534 -9.9195 1.3599

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