GENERAL INFO

Title: Dimethylvinphos_Z_CONF113_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388534
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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: -2410.30680165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 0.0726 1.8938 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7867 -132.0598 -133.9016 4.0288 -2.5670 -9.6035

JOB |

Energies

Energy Value Units
SCF Done: -2410.30680165 Eh
Zero-point correction 0.190551 Eh
Thermal correction to Energy 0.210170 Eh
Thermal correction to Enthalpy 0.211114 Eh
Thermal correction to Gibbs Free Energy 0.139048 Eh
Sum of electronic and zero-point Energies -2410.116250 Eh
Sum of electronic and thermal Energies -2410.096632 Eh
Sum of electronic and thermal Enthalpies -2410.095688 Eh
Sum of electronic and thermal Free Energies -2410.167754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 0.0726 1.8938 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7867 -132.0598 -133.9016 4.0288 -2.5670 -9.6035

JOB |

Energies

Energy Value Units
SCF Done: -2410.30680165 Eh

Energy Value Units
HF -2410.3068016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 0.0726 1.8938 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7867 -132.0598 -133.9016 4.0288 -2.5670 -9.6035

JOB |

Energies

Energy Value Units
SCF Done: -2410.30680165 Eh

Energy Value Units
HF -2410.3068016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 0.0726 1.8938 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7867 -132.0598 -133.9016 4.0288 -2.5670 -9.6035

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.41376546 Eh

Energy Value Units
HF -2410.4137655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7176 -0.0480 1.9271 2.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6872 -130.9448 -133.3504 4.2306 -2.8224 -9.2670

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