GENERAL INFO

Title: Monocrotophos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388163
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: -1047.73557058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3233 -1.8710 -0.9605 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4094 -85.4088 -88.4838 -9.3094 -4.7734 -5.9817

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557058 Eh
Zero-point correction 0.220673 Eh
Thermal correction to Energy 0.238849 Eh
Thermal correction to Enthalpy 0.239794 Eh
Thermal correction to Gibbs Free Energy 0.169878 Eh
Sum of electronic and zero-point Energies -1047.514898 Eh
Sum of electronic and thermal Energies -1047.496721 Eh
Sum of electronic and thermal Enthalpies -1047.495777 Eh
Sum of electronic and thermal Free Energies -1047.565692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3233 -1.8710 -0.9605 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4094 -85.4088 -88.4838 -9.3094 -4.7734 -5.9817

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557058 Eh

Energy Value Units
HF -1047.7355706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3233 -1.8710 -0.9605 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4094 -85.4088 -88.4838 -9.3094 -4.7734 -5.9817

JOB |

Energies

Energy Value Units
SCF Done: -1047.73557058 Eh

Energy Value Units
HF -1047.7355706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3233 -1.8710 -0.9605 3.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4094 -85.4088 -88.4838 -9.3094 -4.7734 -5.9817

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.82724604 Eh

Energy Value Units
HF -1047.827246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3329 -1.7045 -0.8202 3.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0219 -85.1766 -87.9939 -9.4704 -5.1123 -5.6938

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