GENERAL INFO

Title: Phenthoate_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388073
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
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: -1906.57081654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9733 -3.1942 -3.6658 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7741 -127.8938 -127.1269 -13.1679 0.9874 -8.7273

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Energies

Energy Value Units
SCF Done: -1906.57081654 Eh
Zero-point correction 0.279920 Eh
Thermal correction to Energy 0.301878 Eh
Thermal correction to Enthalpy 0.302823 Eh
Thermal correction to Gibbs Free Energy 0.225999 Eh
Sum of electronic and zero-point Energies -1906.290897 Eh
Sum of electronic and thermal Energies -1906.268938 Eh
Sum of electronic and thermal Enthalpies -1906.267994 Eh
Sum of electronic and thermal Free Energies -1906.344818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9733 -3.1942 -3.6658 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7741 -127.8938 -127.1269 -13.1679 0.9874 -8.7273

JOB |

Energies

Energy Value Units
SCF Done: -1906.57081654 Eh

Energy Value Units
HF -1906.5708165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9733 -3.1942 -3.6658 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7741 -127.8938 -127.1269 -13.1679 0.9874 -8.7273

JOB |

Energies

Energy Value Units
SCF Done: -1906.57081654 Eh

Energy Value Units
HF -1906.5708165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9733 -3.1942 -3.6658 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7741 -127.8938 -127.1269 -13.1679 0.9874 -8.7273

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1906.66429029 Eh

Energy Value Units
HF -1906.6642903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9113 -3.3186 -3.7863 6.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4707 -127.3891 -126.7105 -13.3550 0.6331 -7.9533

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