GENERAL INFO

Title: dichlorprop_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244928
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: -1494.08578788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -1.1225 -0.9649 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2495 -86.7959 -103.0699 0.3949 4.7076 4.2840

JOB |

Energies

Energy Value Units
SCF Done: -1494.08578788 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 0.113942 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 -1493.971846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -1.1225 -0.9649 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2495 -86.7959 -103.0699 0.3949 4.7076 4.2840

JOB |

Energies

Energy Value Units
SCF Done: -1494.08578788 Eh

Energy Value Units
HF -1494.0857879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -1.1225 -0.9649 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2495 -86.7959 -103.0699 0.3949 4.7076 4.2840

JOB |

Energies

Energy Value Units
SCF Done: -1494.08578788 Eh

Energy Value Units
HF -1494.0857879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -1.1225 -0.9649 1.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2495 -86.7959 -103.0699 0.3949 4.7076 4.2840

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.13662514 Eh

Energy Value Units
HF -1494.1366251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 -1.0568 -1.0870 1.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1969 -86.7661 -102.3805 0.3374 4.8316 4.2039

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