GENERAL INFO

Title: triclopyr_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378053
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: -1930.42699128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 -0.1719 -0.9694 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9510 -99.2016 -101.9984 -8.1556 -1.9082 -2.2525

JOB |

Energies

Energy Value Units
SCF Done: -1930.42699128 Eh
Zero-point correction 0.107117 Eh
Thermal correction to Energy 0.120129 Eh
Thermal correction to Enthalpy 0.121073 Eh
Thermal correction to Gibbs Free Energy 0.064931 Eh
Sum of electronic and zero-point Energies -1930.319874 Eh
Sum of electronic and thermal Energies -1930.306862 Eh
Sum of electronic and thermal Enthalpies -1930.305918 Eh
Sum of electronic and thermal Free Energies -1930.362060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 -0.1719 -0.9694 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9510 -99.2016 -101.9984 -8.1556 -1.9082 -2.2525

JOB |

Energies

Energy Value Units
SCF Done: -1930.42699128 Eh

Energy Value Units
HF -1930.4269913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 -0.1719 -0.9694 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9510 -99.2016 -101.9984 -8.1556 -1.9082 -2.2525

JOB |

Energies

Energy Value Units
SCF Done: -1930.42699128 Eh

Energy Value Units
HF -1930.4269913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4680 -0.1719 -0.9694 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9510 -99.2016 -101.9984 -8.1556 -1.9082 -2.2525

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1930.48334469 Eh

Energy Value Units
HF -1930.4833447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5343 -0.1752 -1.0307 1.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6982 -98.7283 -101.5147 -7.8499 -2.1307 -2.1436

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