GENERAL INFO

Title: Phenthoate_CONF249_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388070
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1906.56254183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 6.9249 1.6831 7.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0818 -140.4920 -126.9032 19.7851 -3.7012 4.5831

JOB |

Energies

Energy Value Units
SCF Done: -1906.56254183 Eh
Zero-point correction 0.279896 Eh
Thermal correction to Energy 0.301772 Eh
Thermal correction to Enthalpy 0.302716 Eh
Thermal correction to Gibbs Free Energy 0.226661 Eh
Sum of electronic and zero-point Energies -1906.282646 Eh
Sum of electronic and thermal Energies -1906.260770 Eh
Sum of electronic and thermal Enthalpies -1906.259826 Eh
Sum of electronic and thermal Free Energies -1906.335881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 6.9249 1.6831 7.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0818 -140.4920 -126.9032 19.7851 -3.7012 4.5831

JOB |

Energies

Energy Value Units
SCF Done: -1906.56254183 Eh

Energy Value Units
HF -1906.5625418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 6.9249 1.6831 7.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0818 -140.4920 -126.9032 19.7851 -3.7012 4.5831

JOB |

Energies

Energy Value Units
SCF Done: -1906.56254183 Eh

Energy Value Units
HF -1906.5625418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 6.9249 1.6831 7.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0818 -140.4920 -126.9032 19.7851 -3.7012 4.5831

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1906.65466305 Eh

Energy Value Units
HF -1906.654663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4092 6.9427 1.8622 7.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1903 -139.9298 -126.4680 19.8610 -3.5241 4.5750

Report data Creative Commons License
This HTML file Creative Commons License