GENERAL INFO

Title: Monocrotophos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388167
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: -1047.73578642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 0.7660 0.3942 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009

JOB |

Energies

Energy Value Units
SCF Done: -1047.73578642 Eh
Zero-point correction 0.220911 Eh
Thermal correction to Energy 0.238907 Eh
Thermal correction to Enthalpy 0.239851 Eh
Thermal correction to Gibbs Free Energy 0.171858 Eh
Sum of electronic and zero-point Energies -1047.514875 Eh
Sum of electronic and thermal Energies -1047.496880 Eh
Sum of electronic and thermal Enthalpies -1047.495935 Eh
Sum of electronic and thermal Free Energies -1047.563928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 0.7660 0.3942 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009

JOB |

Energies

Energy Value Units
SCF Done: -1047.73578642 Eh

Energy Value Units
HF -1047.7357864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 0.7660 0.3942 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009

JOB |

Energies

Energy Value Units
SCF Done: -1047.73578642 Eh

Energy Value Units
HF -1047.7357864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 0.7660 0.3942 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0327 -94.6664 -84.2049 -17.7768 -0.1936 -1.0009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.82705687 Eh

Energy Value Units
HF -1047.8270569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4347 0.7005 0.5004 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6735 -93.9679 -83.9202 -17.4021 -0.4656 -1.2115

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