GENERAL INFO

Title: Phosphamidon_Z_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388005
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: -1625.33024189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3949 -2.5271 -2.6002 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1030 -115.1787 -128.3315 -5.2280 -5.5391 -6.6903

JOB |

Energies

Energy Value Units
SCF Done: -1625.33024189 Eh
Zero-point correction 0.296624 Eh
Thermal correction to Energy 0.319511 Eh
Thermal correction to Enthalpy 0.320455 Eh
Thermal correction to Gibbs Free Energy 0.242065 Eh
Sum of electronic and zero-point Energies -1625.033617 Eh
Sum of electronic and thermal Energies -1625.010731 Eh
Sum of electronic and thermal Enthalpies -1625.009787 Eh
Sum of electronic and thermal Free Energies -1625.088177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3949 -2.5271 -2.6002 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1030 -115.1787 -128.3315 -5.2280 -5.5391 -6.6903

JOB |

Energies

Energy Value Units
SCF Done: -1625.33024189 Eh

Energy Value Units
HF -1625.3302419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3949 -2.5271 -2.6002 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1030 -115.1787 -128.3315 -5.2280 -5.5391 -6.6903

JOB |

Energies

Energy Value Units
SCF Done: -1625.33024189 Eh

Energy Value Units
HF -1625.3302419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3949 -2.5271 -2.6002 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1030 -115.1787 -128.3315 -5.2280 -5.5391 -6.6903

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43446022 Eh

Energy Value Units
HF -1625.4344602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4720 -2.4616 -2.3452 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4926 -115.0335 -127.4856 -5.3474 -6.1498 -6.4233

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