GENERAL INFO

Title: Phosphamidon_E_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388020
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: -1625.33220853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5259 -0.6329 2.7911 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364

JOB |

Energies

Energy Value Units
SCF Done: -1625.33220853 Eh
Zero-point correction 0.296955 Eh
Thermal correction to Energy 0.319569 Eh
Thermal correction to Enthalpy 0.320514 Eh
Thermal correction to Gibbs Free Energy 0.243393 Eh
Sum of electronic and zero-point Energies -1625.035254 Eh
Sum of electronic and thermal Energies -1625.012639 Eh
Sum of electronic and thermal Enthalpies -1625.011695 Eh
Sum of electronic and thermal Free Energies -1625.088816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5259 -0.6329 2.7911 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364

JOB |

Energies

Energy Value Units
SCF Done: -1625.33220853 Eh

Energy Value Units
HF -1625.3322085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5259 -0.6329 2.7911 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364

JOB |

Energies

Energy Value Units
SCF Done: -1625.33220853 Eh

Energy Value Units
HF -1625.3322085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5259 -0.6329 2.7911 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3636 -112.6400 -128.9169 3.5667 -0.5464 0.9364

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43623452 Eh

Energy Value Units
HF -1625.4362345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 -0.5576 2.5731 3.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6644 -112.5615 -128.1592 3.5679 -1.1515 0.8212

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