GENERAL INFO

Title: Coumaphos_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388633
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: -2119.44369436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -3.7127 1.0508 5.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7135 -143.6717 -155.3595 18.2640 -11.9622 6.5385

JOB |

Energies

Energy Value Units
SCF Done: -2119.44369436 Eh
Zero-point correction 0.284860 Eh
Thermal correction to Energy 0.307906 Eh
Thermal correction to Enthalpy 0.308850 Eh
Thermal correction to Gibbs Free Energy 0.228024 Eh
Sum of electronic and zero-point Energies -2119.158835 Eh
Sum of electronic and thermal Energies -2119.135789 Eh
Sum of electronic and thermal Enthalpies -2119.134845 Eh
Sum of electronic and thermal Free Energies -2119.215670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -3.7127 1.0508 5.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7135 -143.6717 -155.3595 18.2640 -11.9622 6.5385

JOB |

Energies

Energy Value Units
SCF Done: -2119.44369436 Eh

Energy Value Units
HF -2119.4436944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -3.7127 1.0508 5.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7135 -143.6717 -155.3595 18.2640 -11.9622 6.5385

JOB |

Energies

Energy Value Units
SCF Done: -2119.44369436 Eh

Energy Value Units
HF -2119.4436944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -3.7127 1.0508 5.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7135 -143.6717 -155.3595 18.2640 -11.9622 6.5385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.55561140 Eh

Energy Value Units
HF -2119.5556114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5042 -3.4952 0.7918 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2383 -143.1564 -154.2184 18.0011 -12.1550 6.2305

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