GENERAL INFO

Title: Phosphamidon_E_CONF74_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388019
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19ClNO5P
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: -1625.33228016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 3.0026 -2.4895 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962

JOB |

Energies

Energy Value Units
SCF Done: -1625.33228016 Eh
Zero-point correction 0.297111 Eh
Thermal correction to Energy 0.319754 Eh
Thermal correction to Enthalpy 0.320698 Eh
Thermal correction to Gibbs Free Energy 0.243333 Eh
Sum of electronic and zero-point Energies -1625.035169 Eh
Sum of electronic and thermal Energies -1625.012526 Eh
Sum of electronic and thermal Enthalpies -1625.011582 Eh
Sum of electronic and thermal Free Energies -1625.088947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 3.0026 -2.4895 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962

JOB |

Energies

Energy Value Units
SCF Done: -1625.33228016 Eh

Energy Value Units
HF -1625.3322802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 3.0026 -2.4895 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962

JOB |

Energies

Energy Value Units
SCF Done: -1625.33228016 Eh

Energy Value Units
HF -1625.3322802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 3.0026 -2.4895 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43523765 Eh

Energy Value Units
HF -1625.4352377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 3.0936 -2.5801 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3330 -118.3983 -122.7025 5.7666 5.9966 0.2148

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