GENERAL INFO

Title: diclocymet_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400264
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O
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: -1687.88409989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 1.5104 1.1615 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7046 -140.6612 -141.2021 3.6408 -5.0556 8.7001

JOB |

Energies

Energy Value Units
SCF Done: -1687.88409989 Eh
Zero-point correction 0.303899 Eh
Thermal correction to Energy 0.324928 Eh
Thermal correction to Enthalpy 0.325872 Eh
Thermal correction to Gibbs Free Energy 0.252048 Eh
Sum of electronic and zero-point Energies -1687.580201 Eh
Sum of electronic and thermal Energies -1687.559172 Eh
Sum of electronic and thermal Enthalpies -1687.558228 Eh
Sum of electronic and thermal Free Energies -1687.632051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 1.5104 1.1615 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7046 -140.6612 -141.2021 3.6408 -5.0556 8.7001

JOB |

Energies

Energy Value Units
SCF Done: -1687.88409989 Eh

Energy Value Units
HF -1687.8840999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 1.5104 1.1615 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7046 -140.6612 -141.2021 3.6408 -5.0556 8.7001

JOB |

Energies

Energy Value Units
SCF Done: -1687.88409989 Eh

Energy Value Units
HF -1687.8840999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5540 1.5104 1.1615 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7046 -140.6612 -141.2021 3.6408 -5.0556 8.7001

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.94488772 Eh

Energy Value Units
HF -1687.9448877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5104 1.5264 1.0982 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4352 -140.3726 -140.6635 3.6008 -5.0897 8.7070

Report data Creative Commons License
This HTML file Creative Commons License