GENERAL INFO

Title: Phosphamidon_Z_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388003
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: -1625.33109753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1249 -0.3560 0.8205 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -112.6460 -136.0808 -4.0908 -16.7089 -2.9556

JOB |

Energies

Energy Value Units
SCF Done: -1625.33109754 Eh
Zero-point correction 0.296956 Eh
Thermal correction to Energy 0.319607 Eh
Thermal correction to Enthalpy 0.320552 Eh
Thermal correction to Gibbs Free Energy 0.243437 Eh
Sum of electronic and zero-point Energies -1625.034142 Eh
Sum of electronic and thermal Energies -1625.011490 Eh
Sum of electronic and thermal Enthalpies -1625.010546 Eh
Sum of electronic and thermal Free Energies -1625.087661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1249 -0.3560 0.8205 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -112.6460 -136.0808 -4.0908 -16.7089 -2.9556

JOB |

Energies

Energy Value Units
SCF Done: -1625.33109754 Eh

Energy Value Units
HF -1625.3310975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1249 -0.3560 0.8205 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -112.6460 -136.0808 -4.0908 -16.7089 -2.9556

JOB |

Energies

Energy Value Units
SCF Done: -1625.33109754 Eh

Energy Value Units
HF -1625.3310975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1249 -0.3560 0.8205 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3536 -112.6460 -136.0808 -4.0908 -16.7089 -2.9556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43453901 Eh

Energy Value Units
HF -1625.434539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2412 -0.4278 0.8384 2.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7187 -112.5776 -134.9732 -4.2510 -16.2445 -2.9727

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