GENERAL INFO

Title: dimethenamid_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369566
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18ClNO2S
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: -1531.99852711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2928 -2.5823 2.9749 8.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4035 -121.1225 -109.4503 -10.6806 4.4211 3.9223

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Energies

Energy Value Units
SCF Done: -1531.99852711 Eh
Zero-point correction 0.285012 Eh
Thermal correction to Energy 0.304283 Eh
Thermal correction to Enthalpy 0.305227 Eh
Thermal correction to Gibbs Free Energy 0.237151 Eh
Sum of electronic and zero-point Energies -1531.713515 Eh
Sum of electronic and thermal Energies -1531.694244 Eh
Sum of electronic and thermal Enthalpies -1531.693300 Eh
Sum of electronic and thermal Free Energies -1531.761376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2928 -2.5823 2.9749 8.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4035 -121.1225 -109.4503 -10.6806 4.4211 3.9223

JOB |

Energies

Energy Value Units
SCF Done: -1531.99852711 Eh

Energy Value Units
HF -1531.9985271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2928 -2.5823 2.9749 8.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4035 -121.1225 -109.4503 -10.6806 4.4211 3.9223

JOB |

Energies

Energy Value Units
SCF Done: -1531.99852711 Eh

Energy Value Units
HF -1531.9985271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2928 -2.5823 2.9749 8.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4035 -121.1225 -109.4503 -10.6806 4.4211 3.9223

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1532.05560510 Eh

Energy Value Units
HF -1532.0556051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1375 -2.4779 2.8975 8.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2894 -120.8725 -109.2415 -10.5127 4.3649 3.6510

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