GENERAL INFO

Title: edifenphos_CONF249_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398514
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: -1831.08283758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -5.8739 5.0391 7.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7149 -140.3442 -123.1346 -2.8772 -3.1112 4.1141

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Energies

Energy Value Units
SCF Done: -1831.08283758 Eh
Zero-point correction 0.259967 Eh
Thermal correction to Energy 0.279459 Eh
Thermal correction to Enthalpy 0.280403 Eh
Thermal correction to Gibbs Free Energy 0.207636 Eh
Sum of electronic and zero-point Energies -1830.822870 Eh
Sum of electronic and thermal Energies -1830.803379 Eh
Sum of electronic and thermal Enthalpies -1830.802435 Eh
Sum of electronic and thermal Free Energies -1830.875201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -5.8739 5.0391 7.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7149 -140.3442 -123.1346 -2.8772 -3.1112 4.1141

JOB |

Energies

Energy Value Units
SCF Done: -1831.08283758 Eh

Energy Value Units
HF -1831.0828376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -5.8739 5.0391 7.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7149 -140.3442 -123.1346 -2.8772 -3.1112 4.1141

JOB |

Energies

Energy Value Units
SCF Done: -1831.08283758 Eh

Energy Value Units
HF -1831.0828376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -5.8739 5.0391 7.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7149 -140.3442 -123.1346 -2.8772 -3.1112 4.1141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1831.17303763 Eh

Energy Value Units
HF -1831.1730376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 -5.9311 4.9860 7.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0556 -139.7471 -122.7506 -2.6253 -3.0372 4.0202

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