GENERAL INFO

Title: 245-T_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378184
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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: -1914.38916836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 -2.4588 -2.5621 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2059 -99.9276 -104.2443 -14.4090 -4.4999 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -1914.38916836 Eh
Zero-point correction 0.118496 Eh
Thermal correction to Energy 0.131684 Eh
Thermal correction to Enthalpy 0.132628 Eh
Thermal correction to Gibbs Free Energy 0.076204 Eh
Sum of electronic and zero-point Energies -1914.270672 Eh
Sum of electronic and thermal Energies -1914.257485 Eh
Sum of electronic and thermal Enthalpies -1914.256540 Eh
Sum of electronic and thermal Free Energies -1914.312964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 -2.4588 -2.5621 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2059 -99.9276 -104.2443 -14.4090 -4.4999 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -1914.38916836 Eh

Energy Value Units
HF -1914.3891684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 -2.4588 -2.5621 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2059 -99.9276 -104.2443 -14.4090 -4.4999 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -1914.38916836 Eh

Energy Value Units
HF -1914.3891684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 -2.4588 -2.5621 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2059 -99.9276 -104.2443 -14.4090 -4.4999 -0.8276

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.44228546 Eh

Energy Value Units
HF -1914.4422855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2080 -2.3647 -2.6297 5.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0317 -99.6738 -103.7354 -14.1441 -4.7102 -0.8027

Report data Creative Commons License
This HTML file Creative Commons License