GENERAL INFO

Title: cinidon-ethyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365435
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2NO4
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: -2010.74089028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3924 -3.8753 -0.1427 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5265 -158.3232 -172.8318 2.9823 -1.4158 -13.6741

JOB |

Energies

Energy Value Units
SCF Done: -2010.74089028 Eh
Zero-point correction 0.325604 Eh
Thermal correction to Energy 0.349903 Eh
Thermal correction to Enthalpy 0.350848 Eh
Thermal correction to Gibbs Free Energy 0.267532 Eh
Sum of electronic and zero-point Energies -2010.415286 Eh
Sum of electronic and thermal Energies -2010.390987 Eh
Sum of electronic and thermal Enthalpies -2010.390043 Eh
Sum of electronic and thermal Free Energies -2010.473358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3924 -3.8753 -0.1427 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5265 -158.3232 -172.8318 2.9823 -1.4158 -13.6741

JOB |

Energies

Energy Value Units
SCF Done: -2010.74089028 Eh

Energy Value Units
HF -2010.7408903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3924 -3.8753 -0.1427 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5265 -158.3232 -172.8318 2.9823 -1.4158 -13.6741

JOB |

Energies

Energy Value Units
SCF Done: -2010.74089028 Eh

Energy Value Units
HF -2010.7408903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3924 -3.8753 -0.1427 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5265 -158.3232 -172.8318 2.9823 -1.4158 -13.6741

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2010.82451278 Eh

Energy Value Units
HF -2010.8245128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 -3.9363 -0.1937 6.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8420 -157.9146 -172.1604 3.1039 -1.0569 -13.4805

Report data Creative Commons License
This HTML file Creative Commons License