GENERAL INFO

Title: picloram_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244831
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H3Cl3N2O2
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: -1871.23603821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 4.4663 1.0561 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3102 -88.3232 -99.3764 3.3613 -6.1084 -5.2617

JOB |

Energies

Energy Value Units
SCF Done: -1871.23603821 Eh
Zero-point correction 0.090365 Eh
Thermal correction to Energy 0.102951 Eh
Thermal correction to Enthalpy 0.103895 Eh
Thermal correction to Gibbs Free Energy 0.049188 Eh
Sum of electronic and zero-point Energies -1871.145673 Eh
Sum of electronic and thermal Energies -1871.133087 Eh
Sum of electronic and thermal Enthalpies -1871.132143 Eh
Sum of electronic and thermal Free Energies -1871.186850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 4.4663 1.0561 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3102 -88.3232 -99.3764 3.3613 -6.1084 -5.2617

JOB |

Energies

Energy Value Units
SCF Done: -1871.23603821 Eh

Energy Value Units
HF -1871.2360382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 4.4663 1.0561 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3102 -88.3232 -99.3764 3.3613 -6.1084 -5.2617

JOB |

Energies

Energy Value Units
SCF Done: -1871.23603821 Eh

Energy Value Units
HF -1871.2360382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 4.4663 1.0561 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3102 -88.3232 -99.3764 3.3613 -6.1084 -5.2617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1871.28814981 Eh

Energy Value Units
HF -1871.2881498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 4.3223 1.1158 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1540 -88.1565 -98.5595 3.0084 -6.1767 -5.1363

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