GENERAL INFO

Title: cycloate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369607
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21NOS
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: -960.255103558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 -0.6983 0.8679 3.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6129 -95.0573 -97.4466 -9.1754 3.2464 0.5325

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Energies

Energy Value Units
SCF Done: -960.255103558 Eh
Zero-point correction 0.310706 Eh
Thermal correction to Energy 0.326419 Eh
Thermal correction to Enthalpy 0.327363 Eh
Thermal correction to Gibbs Free Energy 0.267291 Eh
Sum of electronic and zero-point Energies -959.944397 Eh
Sum of electronic and thermal Energies -959.928685 Eh
Sum of electronic and thermal Enthalpies -959.927741 Eh
Sum of electronic and thermal Free Energies -959.987813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 -0.6983 0.8679 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6129 -95.0573 -97.4466 -9.1754 3.2464 0.5325

JOB |

Energies

Energy Value Units
SCF Done: -960.255103558 Eh

Energy Value Units
HF -960.2551036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 -0.6983 0.8679 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6129 -95.0573 -97.4466 -9.1754 3.2464 0.5325

JOB |

Energies

Energy Value Units
SCF Done: -960.255103558 Eh

Energy Value Units
HF -960.2551036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6977 -0.6983 0.8679 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6129 -95.0573 -97.4466 -9.1754 3.2464 0.5325

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -960.296039636 Eh

Energy Value Units
HF -960.2960396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6585 -0.7267 0.8612 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4289 -94.8571 -97.2145 -9.1038 3.2085 0.5042

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