GENERAL INFO

Title: diclocymet_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400268
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: -1687.88348432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 -1.6829 2.5142 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3277 -145.8655 -131.6647 3.4899 0.8612 1.8271

JOB |

Energies

Energy Value Units
SCF Done: -1687.88348432 Eh
Zero-point correction 0.303976 Eh
Thermal correction to Energy 0.324974 Eh
Thermal correction to Enthalpy 0.325918 Eh
Thermal correction to Gibbs Free Energy 0.252086 Eh
Sum of electronic and zero-point Energies -1687.579508 Eh
Sum of electronic and thermal Energies -1687.558510 Eh
Sum of electronic and thermal Enthalpies -1687.557566 Eh
Sum of electronic and thermal Free Energies -1687.631399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 -1.6829 2.5142 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3277 -145.8655 -131.6647 3.4898 0.8612 1.8271

JOB |

Energies

Energy Value Units
SCF Done: -1687.88348432 Eh

Energy Value Units
HF -1687.8834843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 -1.6829 2.5142 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3277 -145.8655 -131.6647 3.4898 0.8612 1.8271

JOB |

Energies

Energy Value Units
SCF Done: -1687.88348432 Eh

Energy Value Units
HF -1687.8834843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 -1.6829 2.5142 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3277 -145.8655 -131.6647 3.4898 0.8612 1.8271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.94409073 Eh

Energy Value Units
HF -1687.9440907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 -1.6713 2.4655 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0919 -145.5435 -131.2495 3.6159 0.9248 1.9184

Report data Creative Commons License
This HTML file Creative Commons License