GENERAL INFO

Title: Phosphamidon_Z_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388007
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: -1625.33085453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 -1.0217 0.4192 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9595 -116.0409 -131.5814 6.9781 -16.9199 8.4348

JOB |

Energies

Energy Value Units
SCF Done: -1625.33085453 Eh
Zero-point correction 0.296838 Eh
Thermal correction to Energy 0.319575 Eh
Thermal correction to Enthalpy 0.320519 Eh
Thermal correction to Gibbs Free Energy 0.243010 Eh
Sum of electronic and zero-point Energies -1625.034017 Eh
Sum of electronic and thermal Energies -1625.011280 Eh
Sum of electronic and thermal Enthalpies -1625.010336 Eh
Sum of electronic and thermal Free Energies -1625.087845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 -1.0217 0.4192 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9595 -116.0409 -131.5814 6.9781 -16.9199 8.4348

JOB |

Energies

Energy Value Units
SCF Done: -1625.33085453 Eh

Energy Value Units
HF -1625.3308545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 -1.0217 0.4192 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9595 -116.0409 -131.5814 6.9781 -16.9199 8.4348

JOB |

Energies

Energy Value Units
SCF Done: -1625.33085453 Eh

Energy Value Units
HF -1625.3308545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 -1.0217 0.4192 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9595 -116.0409 -131.5814 6.9781 -16.9199 8.4348

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1625.43449227 Eh

Energy Value Units
HF -1625.4344923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4200 -1.0949 0.3968 2.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2649 -115.7022 -130.8026 6.6500 -16.5735 7.9662

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