GENERAL INFO

Title: tecloftalam_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402460
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3578.55263910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6649 0.3910 6.7299 7.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5557 -176.3688 -176.0362 -11.2921 -4.7183 -12.5689

JOB |

Energies

Energy Value Units
SCF Done: -3578.55263910 Eh
Zero-point correction 0.163632 Eh
Thermal correction to Energy 0.185996 Eh
Thermal correction to Enthalpy 0.186940 Eh
Thermal correction to Gibbs Free Energy 0.109459 Eh
Sum of electronic and zero-point Energies -3578.389007 Eh
Sum of electronic and thermal Energies -3578.366643 Eh
Sum of electronic and thermal Enthalpies -3578.365699 Eh
Sum of electronic and thermal Free Energies -3578.443180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6649 0.3910 6.7299 7.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5557 -176.3688 -176.0362 -11.2921 -4.7183 -12.5689

JOB |

Energies

Energy Value Units
SCF Done: -3578.55263910 Eh

Energy Value Units
HF -3578.5526391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6649 0.3910 6.7299 7.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5557 -176.3688 -176.0362 -11.2921 -4.7183 -12.5689

JOB |

Energies

Energy Value Units
SCF Done: -3578.55263910 Eh

Energy Value Units
HF -3578.5526391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6649 0.3910 6.7299 7.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5557 -176.3688 -176.0362 -11.2921 -4.7183 -12.5689

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.64234723 Eh

Energy Value Units
HF -3578.6423472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7089 0.4176 6.6595 7.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8636 -175.9520 -175.2896 -11.5431 -4.3835 -12.7403

Report data Creative Commons License
This HTML file Creative Commons License