GENERAL INFO

Title: edifenphos_CONF291_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398512
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
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: -1831.08494068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -4.8394 -1.1851 5.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6814 -125.4605 -143.8253 -11.5206 2.7960 -0.0207

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Energies

Energy Value Units
SCF Done: -1831.08494068 Eh
Zero-point correction 0.260810 Eh
Thermal correction to Energy 0.279975 Eh
Thermal correction to Enthalpy 0.280920 Eh
Thermal correction to Gibbs Free Energy 0.210704 Eh
Sum of electronic and zero-point Energies -1830.824130 Eh
Sum of electronic and thermal Energies -1830.804965 Eh
Sum of electronic and thermal Enthalpies -1830.804021 Eh
Sum of electronic and thermal Free Energies -1830.874236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -4.8394 -1.1851 5.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6814 -125.4605 -143.8253 -11.5206 2.7960 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1831.08494068 Eh

Energy Value Units
HF -1831.0849407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -4.8394 -1.1851 5.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6814 -125.4605 -143.8253 -11.5206 2.7960 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1831.08494068 Eh

Energy Value Units
HF -1831.0849407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -4.8394 -1.1851 5.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6814 -125.4605 -143.8253 -11.5206 2.7960 -0.0207

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1831.17535398 Eh

Energy Value Units
HF -1831.175354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0046 -4.8387 -1.2647 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5704 -125.3035 -142.5672 -11.2218 2.8164 -0.2618

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