GENERAL INFO

Title: Phenthoate_CONF251_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388074
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

JOB |

Energies

Energy Value Units
SCF Done: -1906.56913345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 1.8182 3.4937 4.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3553 -140.1734 -135.9991 -24.7730 5.7528 -6.1009

JOB |

Energies

Energy Value Units
SCF Done: -1906.56913345 Eh
Zero-point correction 0.279787 Eh
Thermal correction to Energy 0.301808 Eh
Thermal correction to Enthalpy 0.302752 Eh
Thermal correction to Gibbs Free Energy 0.225260 Eh
Sum of electronic and zero-point Energies -1906.289346 Eh
Sum of electronic and thermal Energies -1906.267325 Eh
Sum of electronic and thermal Enthalpies -1906.266381 Eh
Sum of electronic and thermal Free Energies -1906.343873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 1.8182 3.4937 4.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3553 -140.1734 -135.9991 -24.7730 5.7528 -6.1009

JOB |

Energies

Energy Value Units
SCF Done: -1906.56913345 Eh

Energy Value Units
HF -1906.5691335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 1.8182 3.4937 4.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3553 -140.1734 -135.9991 -24.7730 5.7528 -6.1009

JOB |

Energies

Energy Value Units
SCF Done: -1906.56913345 Eh

Energy Value Units
HF -1906.5691335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 1.8182 3.4937 4.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3553 -140.1734 -135.9991 -24.7730 5.7528 -6.1009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1906.66279455 Eh

Energy Value Units
HF -1906.6627945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3622 1.8041 3.6738 4.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4206 -140.0532 -134.7557 -24.3699 5.3025 -6.1378

Report data Creative Commons License
This HTML file Creative Commons License