GENERAL INFO

Title: Coumaphos_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388637
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: -2119.44430200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7569 -3.5804 1.2910 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430200 Eh
Zero-point correction 0.284948 Eh
Thermal correction to Energy 0.307928 Eh
Thermal correction to Enthalpy 0.308872 Eh
Thermal correction to Gibbs Free Energy 0.228264 Eh
Sum of electronic and zero-point Energies -2119.159354 Eh
Sum of electronic and thermal Energies -2119.136374 Eh
Sum of electronic and thermal Enthalpies -2119.135430 Eh
Sum of electronic and thermal Free Energies -2119.216038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7569 -3.5804 1.2910 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430200 Eh

Energy Value Units
HF -2119.444302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7569 -3.5804 1.2910 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479

JOB |

Energies

Energy Value Units
SCF Done: -2119.44430200 Eh

Energy Value Units
HF -2119.444302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7569 -3.5804 1.2910 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2119.55602870 Eh

Energy Value Units
HF -2119.5560287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7394 -3.4007 1.0124 5.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0859 -141.0388 -156.1198 -17.0949 13.5786 4.3443

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