GENERAL INFO

Title: vernolate_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369207
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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: -922.135351706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8179 2.1716 0.1398 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6388 -94.5875 -91.8622 2.4568 3.4277 -1.2902

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Energies

Energy Value Units
SCF Done: -922.135351706 Eh
Zero-point correction 0.301847 Eh
Thermal correction to Energy 0.318508 Eh
Thermal correction to Enthalpy 0.319452 Eh
Thermal correction to Gibbs Free Energy 0.256440 Eh
Sum of electronic and zero-point Energies -921.833505 Eh
Sum of electronic and thermal Energies -921.816844 Eh
Sum of electronic and thermal Enthalpies -921.815900 Eh
Sum of electronic and thermal Free Energies -921.878912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8179 2.1716 0.1398 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6388 -94.5876 -91.8622 2.4568 3.4277 -1.2902

JOB |

Energies

Energy Value Units
SCF Done: -922.135351706 Eh

Energy Value Units
HF -922.1353517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8179 2.1716 0.1398 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6387 -94.5875 -91.8622 2.4568 3.4277 -1.2902

JOB |

Energies

Energy Value Units
SCF Done: -922.135351706 Eh

Energy Value Units
HF -922.1353517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8179 2.1716 0.1398 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6387 -94.5875 -91.8622 2.4568 3.4277 -1.2902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.174406096 Eh

Energy Value Units
HF -922.1744061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7574 2.1740 0.1406 3.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6325 -94.3282 -91.6069 2.4793 3.3965 -1.2645

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