GENERAL INFO

Title: Coumaphos_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388636
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClO5PS
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

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7545 -3.5846 1.2860 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2418 -141.4853 -157.3257 17.4405 -13.2875 4.5362

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430197 Eh
Zero-point correction 0.284950 Eh
Thermal correction to Energy 0.307929 Eh
Thermal correction to Enthalpy 0.308874 Eh
Thermal correction to Gibbs Free Energy 0.228255 Eh
Sum of electronic and zero-point Energies -2119.159352 Eh
Sum of electronic and thermal Energies -2119.136373 Eh
Sum of electronic and thermal Enthalpies -2119.135428 Eh
Sum of electronic and thermal Free Energies -2119.216047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7545 -3.5846 1.2860 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2419 -141.4853 -157.3257 17.4405 -13.2875 4.5362

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430197 Eh

Energy Value Units
HF -2119.444302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7545 -3.5846 1.2860 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2419 -141.4853 -157.3257 17.4405 -13.2875 4.5362

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430197 Eh

Energy Value Units
HF -2119.444302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7545 -3.5846 1.2860 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2419 -141.4853 -157.3257 17.4405 -13.2875 4.5362

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.55602766 Eh

Energy Value Units
HF -2119.5560277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 -3.4049 1.0076 5.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0840 -141.0304 -156.1266 17.0935 -13.5469 4.3325

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