GENERAL INFO

Title: Monocrotophos_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388156
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1047.75829277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 4.9867 -7.4929 9.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193

JOB |

Energies

Energy Value Units
SCF Done: -1047.75829277 Eh
Zero-point correction 0.220592 Eh
Thermal correction to Energy 0.238408 Eh
Thermal correction to Enthalpy 0.239352 Eh
Thermal correction to Gibbs Free Energy 0.172637 Eh
Sum of electronic and zero-point Energies -1047.537700 Eh
Sum of electronic and thermal Energies -1047.519885 Eh
Sum of electronic and thermal Enthalpies -1047.518941 Eh
Sum of electronic and thermal Free Energies -1047.585656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 4.9867 -7.4929 9.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193

JOB |

Energies

Energy Value Units
SCF Done: -1047.75829277 Eh

Energy Value Units
HF -1047.7582928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 4.9867 -7.4929 9.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193

JOB |

Energies

Energy Value Units
SCF Done: -1047.75829277 Eh

Energy Value Units
HF -1047.7582928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 4.9867 -7.4929 9.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8197 -75.2802 -100.5557 19.9644 8.3674 0.2193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.84703219 Eh

Energy Value Units
HF -1047.8470322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 4.8795 -7.4710 8.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9897 -75.2169 -99.7838 19.9887 8.2194 0.0009

Report data Creative Commons License
This HTML file Creative Commons License