GENERAL INFO

Title: Phosphamidon_E_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388021
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: -1625.33276969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 -0.1546 2.9192 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4081 -114.2864 -124.2886 -2.3588 0.2728 2.4670

JOB |

Energies

Energy Value Units
SCF Done: -1625.33276969 Eh
Zero-point correction 0.297028 Eh
Thermal correction to Energy 0.319600 Eh
Thermal correction to Enthalpy 0.320544 Eh
Thermal correction to Gibbs Free Energy 0.244444 Eh
Sum of electronic and zero-point Energies -1625.035742 Eh
Sum of electronic and thermal Energies -1625.013170 Eh
Sum of electronic and thermal Enthalpies -1625.012226 Eh
Sum of electronic and thermal Free Energies -1625.088326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 -0.1546 2.9192 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4081 -114.2863 -124.2886 -2.3588 0.2728 2.4670

JOB |

Energies

Energy Value Units
SCF Done: -1625.33276969 Eh

Energy Value Units
HF -1625.3327697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 -0.1546 2.9192 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4081 -114.2864 -124.2886 -2.3588 0.2728 2.4670

JOB |

Energies

Energy Value Units
SCF Done: -1625.33276969 Eh

Energy Value Units
HF -1625.3327697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 -0.1546 2.9192 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4081 -114.2863 -124.2886 -2.3588 0.2728 2.4670

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43657871 Eh

Energy Value Units
HF -1625.4365787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6861 -0.0499 2.7310 3.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4393 -114.1214 -123.8086 -2.5784 0.6830 2.2606

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