GENERAL INFO

Title: triclopyricarb_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423727
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl3N2O4
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: -2370.74837984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 1.0377 -0.1994 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1423 -162.5675 -150.3609 -9.7340 5.0214 -5.8149

JOB |

Energies

Energy Value Units
SCF Done: -2370.74837984 Eh
Zero-point correction 0.264058 Eh
Thermal correction to Energy 0.287224 Eh
Thermal correction to Enthalpy 0.288168 Eh
Thermal correction to Gibbs Free Energy 0.207937 Eh
Sum of electronic and zero-point Energies -2370.484322 Eh
Sum of electronic and thermal Energies -2370.461156 Eh
Sum of electronic and thermal Enthalpies -2370.460212 Eh
Sum of electronic and thermal Free Energies -2370.540443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 1.0377 -0.1994 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1423 -162.5675 -150.3609 -9.7340 5.0214 -5.8149

JOB |

Energies

Energy Value Units
SCF Done: -2370.74837984 Eh

Energy Value Units
HF -2370.7483798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 1.0377 -0.1994 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1423 -162.5675 -150.3609 -9.7340 5.0214 -5.8149

JOB |

Energies

Energy Value Units
SCF Done: -2370.74837984 Eh

Energy Value Units
HF -2370.7483798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1337 1.0377 -0.1994 1.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1423 -162.5675 -150.3609 -9.7340 5.0214 -5.8149

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.83628472 Eh

Energy Value Units
HF -2370.8362847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 1.0676 -0.1658 1.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0686 -161.7310 -150.2737 -9.8461 4.5233 -5.5476

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