GENERAL INFO

Title: tecloftalam_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402459
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: -3578.55087416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -0.0859 -4.8159 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5464 -165.1478 -193.9306 11.8116 1.9614 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -3578.55087416 Eh
Zero-point correction 0.163400 Eh
Thermal correction to Energy 0.186013 Eh
Thermal correction to Enthalpy 0.186957 Eh
Thermal correction to Gibbs Free Energy 0.107204 Eh
Sum of electronic and zero-point Energies -3578.387474 Eh
Sum of electronic and thermal Energies -3578.364862 Eh
Sum of electronic and thermal Enthalpies -3578.363917 Eh
Sum of electronic and thermal Free Energies -3578.443670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -0.0859 -4.8159 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5464 -165.1478 -193.9306 11.8116 1.9614 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -3578.55087416 Eh

Energy Value Units
HF -3578.5508742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -0.0859 -4.8159 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5464 -165.1478 -193.9306 11.8116 1.9614 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -3578.55087416 Eh

Energy Value Units
HF -3578.5508742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -0.0859 -4.8159 4.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5464 -165.1478 -193.9306 11.8116 1.9614 0.0099

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3578.64091960 Eh

Energy Value Units
HF -3578.6409196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2614 -0.0991 -4.8486 5.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2329 -164.8061 -192.7800 11.6385 1.8234 0.1659

Report data Creative Commons License
This HTML file Creative Commons License