GENERAL INFO

Title: Aldicarb_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388847
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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: -933.507405001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9079 4.5077 1.1337 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6466 -81.7140 -82.0684 24.8703 -10.8555 1.0753

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Energies

Energy Value Units
SCF Done: -933.507405001 Eh
Zero-point correction 0.212289 Eh
Thermal correction to Energy 0.227321 Eh
Thermal correction to Enthalpy 0.228265 Eh
Thermal correction to Gibbs Free Energy 0.169174 Eh
Sum of electronic and zero-point Energies -933.295116 Eh
Sum of electronic and thermal Energies -933.280084 Eh
Sum of electronic and thermal Enthalpies -933.279140 Eh
Sum of electronic and thermal Free Energies -933.338231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9080 4.5077 1.1337 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6466 -81.7140 -82.0684 24.8703 -10.8555 1.0753

JOB |

Energies

Energy Value Units
SCF Done: -933.507405001 Eh

Energy Value Units
HF -933.507405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9079 4.5077 1.1337 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6466 -81.7140 -82.0684 24.8703 -10.8555 1.0753

JOB |

Energies

Energy Value Units
SCF Done: -933.507405001 Eh

Energy Value Units
HF -933.507405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9079 4.5077 1.1337 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6466 -81.7140 -82.0684 24.8703 -10.8555 1.0753

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -933.549260911 Eh

Energy Value Units
HF -933.5492609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9201 4.4174 1.1245 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7153 -81.3231 -81.7682 24.4752 -10.6784 0.9909

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