GENERAL INFO

Title: esprocarb_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369534
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H23NOS
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: -1113.92799229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.3907 3.4463 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4386 -114.9269 -121.4842 1.6599 0.8620 -1.4779

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Energies

Energy Value Units
SCF Done: -1113.92799229 Eh
Zero-point correction 0.353832 Eh
Thermal correction to Energy 0.373501 Eh
Thermal correction to Enthalpy 0.374445 Eh
Thermal correction to Gibbs Free Energy 0.304198 Eh
Sum of electronic and zero-point Energies -1113.574160 Eh
Sum of electronic and thermal Energies -1113.554491 Eh
Sum of electronic and thermal Enthalpies -1113.553547 Eh
Sum of electronic and thermal Free Energies -1113.623795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.3907 3.4463 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4386 -114.9269 -121.4842 1.6599 0.8620 -1.4779

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799229 Eh

Energy Value Units
HF -1113.9279923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.3907 3.4463 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4386 -114.9269 -121.4842 1.6599 0.8620 -1.4779

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799229 Eh

Energy Value Units
HF -1113.9279923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.3907 3.4463 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4386 -114.9269 -121.4842 1.6599 0.8620 -1.4779

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.98015250 Eh

Energy Value Units
HF -1113.9801525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1782 0.3361 3.4105 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4622 -114.8522 -121.2170 1.6574 0.9923 -1.4658

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