GENERAL INFO

Title: Monocrotophos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388165
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: -1047.73558367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3015 -1.7513 1.1010 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2984 -85.2957 -88.6029 -9.0579 5.2188 5.9757

JOB |

Energies

Energy Value Units
SCF Done: -1047.73558367 Eh
Zero-point correction 0.220783 Eh
Thermal correction to Energy 0.238871 Eh
Thermal correction to Enthalpy 0.239815 Eh
Thermal correction to Gibbs Free Energy 0.171241 Eh
Sum of electronic and zero-point Energies -1047.514800 Eh
Sum of electronic and thermal Energies -1047.496713 Eh
Sum of electronic and thermal Enthalpies -1047.495768 Eh
Sum of electronic and thermal Free Energies -1047.564343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3015 -1.7513 1.1010 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2984 -85.2957 -88.6029 -9.0579 5.2188 5.9757

JOB |

Energies

Energy Value Units
SCF Done: -1047.73558367 Eh

Energy Value Units
HF -1047.7355837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3015 -1.7513 1.1010 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2984 -85.2957 -88.6029 -9.0579 5.2188 5.9757

JOB |

Energies

Energy Value Units
SCF Done: -1047.73558367 Eh

Energy Value Units
HF -1047.7355837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3015 -1.7513 1.1010 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2984 -85.2957 -88.6029 -9.0579 5.2188 5.9757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.82723587 Eh

Energy Value Units
HF -1047.8272359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3120 -1.5967 0.9462 2.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9266 -85.0567 -88.1222 -9.2350 5.5216 5.6983

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