GENERAL INFO

Title: dichlorvos_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387708
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
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: -1719.54974403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 1.4311 2.8211 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8058 -79.9944 -87.5674 -5.5948 -10.2780 -4.7527

JOB |

Energies

Energy Value Units
SCF Done: -1719.54974403 Eh
Zero-point correction 0.119745 Eh
Thermal correction to Energy 0.133489 Eh
Thermal correction to Enthalpy 0.134434 Eh
Thermal correction to Gibbs Free Energy 0.075779 Eh
Sum of electronic and zero-point Energies -1719.429999 Eh
Sum of electronic and thermal Energies -1719.416255 Eh
Sum of electronic and thermal Enthalpies -1719.415310 Eh
Sum of electronic and thermal Free Energies -1719.473965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 1.4311 2.8211 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8058 -79.9944 -87.5674 -5.5948 -10.2780 -4.7527

JOB |

Energies

Energy Value Units
SCF Done: -1719.54974403 Eh

Energy Value Units
HF -1719.549744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 1.4311 2.8211 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8057 -79.9944 -87.5674 -5.5948 -10.2780 -4.7527

JOB |

Energies

Energy Value Units
SCF Done: -1719.54974403 Eh

Energy Value Units
HF -1719.549744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6427 1.4311 2.8211 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8057 -79.9944 -87.5674 -5.5948 -10.2780 -4.7527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1719.63670236 Eh

Energy Value Units
HF -1719.6367024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 1.5447 2.7289 3.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3064 -79.8031 -86.7168 -5.6286 -9.7252 -4.7290

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