GENERAL INFO

Title: Monocrotophos_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388166
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: -1047.73578648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3988 0.7650 0.3978 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0292 -94.6630 -84.2110 17.7760 0.2171 -1.0203

JOB |

Energies

Energy Value Units
SCF Done: -1047.73578648 Eh
Zero-point correction 0.220912 Eh
Thermal correction to Energy 0.238907 Eh
Thermal correction to Enthalpy 0.239851 Eh
Thermal correction to Gibbs Free Energy 0.171863 Eh
Sum of electronic and zero-point Energies -1047.514874 Eh
Sum of electronic and thermal Energies -1047.496879 Eh
Sum of electronic and thermal Enthalpies -1047.495935 Eh
Sum of electronic and thermal Free Energies -1047.563924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3988 0.7650 0.3978 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0292 -94.6630 -84.2110 17.7760 0.2171 -1.0203

JOB |

Energies

Energy Value Units
SCF Done: -1047.73578648 Eh

Energy Value Units
HF -1047.7357865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3988 0.7650 0.3978 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0292 -94.6630 -84.2110 17.7760 0.2171 -1.0203

JOB |

Energies

Energy Value Units
SCF Done: -1047.73578648 Eh

Energy Value Units
HF -1047.7357865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3988 0.7650 0.3978 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0292 -94.6630 -84.2110 17.7760 0.2171 -1.0203

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.82705660 Eh

Energy Value Units
HF -1047.8270566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4359 0.6994 0.5038 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6704 -93.9638 -83.9268 17.4010 0.4885 -1.2302

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