GENERAL INFO

Title: Monocrotophos_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388155
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: -1047.75840291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 -3.5590 -5.9277 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435

JOB |

Energies

Energy Value Units
SCF Done: -1047.75840291 Eh
Zero-point correction 0.220684 Eh
Thermal correction to Energy 0.238486 Eh
Thermal correction to Enthalpy 0.239430 Eh
Thermal correction to Gibbs Free Energy 0.172323 Eh
Sum of electronic and zero-point Energies -1047.537719 Eh
Sum of electronic and thermal Energies -1047.519917 Eh
Sum of electronic and thermal Enthalpies -1047.518972 Eh
Sum of electronic and thermal Free Energies -1047.586080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 -3.5590 -5.9277 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435

JOB |

Energies

Energy Value Units
SCF Done: -1047.75840291 Eh

Energy Value Units
HF -1047.7584029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 -3.5590 -5.9277 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435

JOB |

Energies

Energy Value Units
SCF Done: -1047.75840291 Eh

Energy Value Units
HF -1047.7584029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 -3.5590 -5.9277 7.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.84717682 Eh

Energy Value Units
HF -1047.8471768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 -3.4606 -5.8710 7.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0943 -76.0184 -99.4561 22.9789 -10.9139 4.4317

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