GENERAL INFO

Title: Carbaryl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388734
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.351030207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -0.9168 -2.9064 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2830 -75.5406 -95.8533 -4.5214 -10.9358 0.7852

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Energies

Energy Value Units
SCF Done: -669.351030207 Eh
Zero-point correction 0.205372 Eh
Thermal correction to Energy 0.218400 Eh
Thermal correction to Enthalpy 0.219344 Eh
Thermal correction to Gibbs Free Energy 0.164124 Eh
Sum of electronic and zero-point Energies -669.145658 Eh
Sum of electronic and thermal Energies -669.132630 Eh
Sum of electronic and thermal Enthalpies -669.131686 Eh
Sum of electronic and thermal Free Energies -669.186906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -0.9168 -2.9064 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2831 -75.5407 -95.8533 -4.5214 -10.9358 0.7852

JOB |

Energies

Energy Value Units
SCF Done: -669.351030207 Eh

Energy Value Units
HF -669.3510302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -0.9168 -2.9064 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2831 -75.5406 -95.8533 -4.5214 -10.9358 0.7852

JOB |

Energies

Energy Value Units
SCF Done: -669.351030207 Eh

Energy Value Units
HF -669.3510302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -0.9168 -2.9064 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2830 -75.5406 -95.8533 -4.5214 -10.9358 0.7852

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -669.398254668 Eh

Energy Value Units
HF -669.3982547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6371 -0.9060 -2.9764 3.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8125 -75.7138 -95.3430 -4.3581 -10.9739 0.7280

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