GENERAL INFO

Title: triclopyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378052
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H4Cl3NO3
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: -1930.42594530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 1.7158 0.5174 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6429 -107.3611 -94.7974 2.0258 0.5495 -2.4032

JOB |

Energies

Energy Value Units
SCF Done: -1930.42594530 Eh
Zero-point correction 0.107179 Eh
Thermal correction to Energy 0.120190 Eh
Thermal correction to Enthalpy 0.121134 Eh
Thermal correction to Gibbs Free Energy 0.064948 Eh
Sum of electronic and zero-point Energies -1930.318766 Eh
Sum of electronic and thermal Energies -1930.305755 Eh
Sum of electronic and thermal Enthalpies -1930.304811 Eh
Sum of electronic and thermal Free Energies -1930.360997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 1.7158 0.5174 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6429 -107.3611 -94.7974 2.0258 0.5495 -2.4032

JOB |

Energies

Energy Value Units
SCF Done: -1930.42594530 Eh

Energy Value Units
HF -1930.4259453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 1.7158 0.5174 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6429 -107.3611 -94.7974 2.0258 0.5495 -2.4032

JOB |

Energies

Energy Value Units
SCF Done: -1930.42594530 Eh

Energy Value Units
HF -1930.4259453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 1.7158 0.5174 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6429 -107.3611 -94.7974 2.0258 0.5495 -2.4032

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1930.48219815 Eh

Energy Value Units
HF -1930.4821981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 1.7429 0.5066 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5612 -106.8162 -94.3652 2.4384 0.5840 -2.3513

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