GENERAL INFO

Title: Coumaphos_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388634
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: -2119.44432300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 -3.9952 0.3320 5.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4068 -143.4739 -156.6621 21.5417 -11.4363 6.1992

JOB |

Energies

Energy Value Units
SCF Done: -2119.44432300 Eh
Zero-point correction 0.284802 Eh
Thermal correction to Energy 0.307886 Eh
Thermal correction to Enthalpy 0.308830 Eh
Thermal correction to Gibbs Free Energy 0.228087 Eh
Sum of electronic and zero-point Energies -2119.159521 Eh
Sum of electronic and thermal Energies -2119.136437 Eh
Sum of electronic and thermal Enthalpies -2119.135493 Eh
Sum of electronic and thermal Free Energies -2119.216236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 -3.9952 0.3320 5.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4067 -143.4739 -156.6621 21.5417 -11.4363 6.1992

JOB |

Energies

Energy Value Units
SCF Done: -2119.44432300 Eh

Energy Value Units
HF -2119.444323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 -3.9952 0.3320 5.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4068 -143.4739 -156.6621 21.5417 -11.4363 6.1992

JOB |

Energies

Energy Value Units
SCF Done: -2119.44432300 Eh

Energy Value Units
HF -2119.444323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0356 -3.9952 0.3320 5.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4068 -143.4739 -156.6621 21.5417 -11.4363 6.1992

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2119.55590010 Eh

Energy Value Units
HF -2119.5559001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0447 -3.7858 0.1088 5.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1372 -143.0689 -155.5929 21.1080 -11.6003 5.9932

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