GENERAL INFO

Title: Monocrotophos_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388164
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

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 -0.7544 1.5733 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8767 -86.7025 -93.7704 -14.6219 -12.6988 -6.2517

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557690 Eh
Zero-point correction 0.220984 Eh
Thermal correction to Energy 0.238925 Eh
Thermal correction to Enthalpy 0.239870 Eh
Thermal correction to Gibbs Free Energy 0.172288 Eh
Sum of electronic and zero-point Energies -1047.514592 Eh
Sum of electronic and thermal Energies -1047.496652 Eh
Sum of electronic and thermal Enthalpies -1047.495707 Eh
Sum of electronic and thermal Free Energies -1047.563289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 -0.7544 1.5733 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8767 -86.7025 -93.7704 -14.6219 -12.6988 -6.2517

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557690 Eh

Energy Value Units
HF -1047.7355769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 -0.7544 1.5733 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8767 -86.7025 -93.7704 -14.6219 -12.6988 -6.2517

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557690 Eh

Energy Value Units
HF -1047.7355769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 -0.7544 1.5733 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8767 -86.7025 -93.7704 -14.6219 -12.6988 -6.2517

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.82687274 Eh

Energy Value Units
HF -1047.8268727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 -0.6589 1.4718 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5745 -86.5291 -92.9506 -14.4532 -12.1603 -6.0685

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