GENERAL INFO

Title: dichlorprop_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378127
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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: -1494.08578786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -1.1227 -0.9653 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2473 -86.7958 -103.0706 0.3946 4.7076 4.2815

JOB |

Energies

Energy Value Units
SCF Done: -1494.08578786 Eh
Zero-point correction 0.156254 Eh
Thermal correction to Energy 0.169696 Eh
Thermal correction to Enthalpy 0.170640 Eh
Thermal correction to Gibbs Free Energy 0.113945 Eh
Sum of electronic and zero-point Energies -1493.929534 Eh
Sum of electronic and thermal Energies -1493.916092 Eh
Sum of electronic and thermal Enthalpies -1493.915148 Eh
Sum of electronic and thermal Free Energies -1493.971843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -1.1227 -0.9653 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2473 -86.7958 -103.0706 0.3946 4.7076 4.2815

JOB |

Energies

Energy Value Units
SCF Done: -1494.08578786 Eh

Energy Value Units
HF -1494.0857879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -1.1227 -0.9653 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2473 -86.7958 -103.0706 0.3946 4.7076 4.2815

JOB |

Energies

Energy Value Units
SCF Done: -1494.08578786 Eh

Energy Value Units
HF -1494.0857879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -1.1227 -0.9653 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2473 -86.7958 -103.0706 0.3946 4.7076 4.2815

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.13662496 Eh

Energy Value Units
HF -1494.136625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8305 -1.0570 -1.0873 1.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1947 -86.7659 -102.3812 0.3372 4.8317 4.2015

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