GENERAL INFO

Title: orbencarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369373
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 0.9359 -2.4773 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0077 -109.6642 -111.0097 7.1139 4.7027 -3.4535

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Energies

Energy Value Units
SCF Done: -1455.56963732 Eh
Zero-point correction 0.259717 Eh
Thermal correction to Energy 0.276796 Eh
Thermal correction to Enthalpy 0.277740 Eh
Thermal correction to Gibbs Free Energy 0.212475 Eh
Sum of electronic and zero-point Energies -1455.309920 Eh
Sum of electronic and thermal Energies -1455.292842 Eh
Sum of electronic and thermal Enthalpies -1455.291897 Eh
Sum of electronic and thermal Free Energies -1455.357163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 0.9359 -2.4773 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0077 -109.6641 -111.0097 7.1139 4.7027 -3.4535

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963732 Eh

Energy Value Units
HF -1455.5696373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 0.9359 -2.4773 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0077 -109.6642 -111.0097 7.1139 4.7027 -3.4535

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963732 Eh

Energy Value Units
HF -1455.5696373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 0.9359 -2.4773 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0077 -109.6642 -111.0097 7.1139 4.7027 -3.4535

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.62037919 Eh

Energy Value Units
HF -1455.6203792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6707 0.8838 -2.4509 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0635 -109.4680 -110.6969 7.0611 4.7656 -3.4143

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