GENERAL INFO

Title: Phosphamidon_Z_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388006
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: -1625.33048104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1753 -0.4588 3.5474 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6173 -112.9144 -131.4028 0.3246 -6.6999 -2.6975

JOB |

Energies

Energy Value Units
SCF Done: -1625.33048104 Eh
Zero-point correction 0.296806 Eh
Thermal correction to Energy 0.319565 Eh
Thermal correction to Enthalpy 0.320509 Eh
Thermal correction to Gibbs Free Energy 0.242733 Eh
Sum of electronic and zero-point Energies -1625.033675 Eh
Sum of electronic and thermal Energies -1625.010916 Eh
Sum of electronic and thermal Enthalpies -1625.009972 Eh
Sum of electronic and thermal Free Energies -1625.087748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1753 -0.4588 3.5474 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6173 -112.9144 -131.4028 0.3246 -6.6999 -2.6975

JOB |

Energies

Energy Value Units
SCF Done: -1625.33048104 Eh

Energy Value Units
HF -1625.330481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1753 -0.4588 3.5474 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6173 -112.9144 -131.4028 0.3246 -6.6999 -2.6975

JOB |

Energies

Energy Value Units
SCF Done: -1625.33048104 Eh

Energy Value Units
HF -1625.330481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1753 -0.4588 3.5474 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6173 -112.9144 -131.4028 0.3246 -6.6999 -2.6975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43449592 Eh

Energy Value Units
HF -1625.4344959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2544 -0.5317 3.2896 4.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0436 -112.7783 -130.5191 0.0495 -7.2952 -2.4541

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