GENERAL INFO

Title: Phosphamidon_E_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388022
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: -1625.33332093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0707 0.8600 0.5379 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165

JOB |

Energies

Energy Value Units
SCF Done: -1625.33332093 Eh
Zero-point correction 0.297227 Eh
Thermal correction to Energy 0.319649 Eh
Thermal correction to Enthalpy 0.320593 Eh
Thermal correction to Gibbs Free Energy 0.245419 Eh
Sum of electronic and zero-point Energies -1625.036094 Eh
Sum of electronic and thermal Energies -1625.013672 Eh
Sum of electronic and thermal Enthalpies -1625.012728 Eh
Sum of electronic and thermal Free Energies -1625.087902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0707 0.8600 0.5379 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165

JOB |

Energies

Energy Value Units
SCF Done: -1625.33332093 Eh

Energy Value Units
HF -1625.3333209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0707 0.8600 0.5379 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165

JOB |

Energies

Energy Value Units
SCF Done: -1625.33332093 Eh

Energy Value Units
HF -1625.3333209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0707 0.8600 0.5379 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4347 -113.9144 -132.0400 7.4199 -7.4642 3.6165

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43657616 Eh

Energy Value Units
HF -1625.4365762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 0.8402 0.5714 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8302 -113.9222 -130.9912 7.1185 -7.1115 3.4417

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