GENERAL INFO

Title: indanofan_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369453
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17ClO3
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: -1458.56913927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 4.8629 0.5398 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4294 -146.3315 -150.9828 -5.0520 -0.3670 -7.3734

JOB |

Energies

Energy Value Units
SCF Done: -1458.56913927 Eh
Zero-point correction 0.320007 Eh
Thermal correction to Energy 0.339927 Eh
Thermal correction to Enthalpy 0.340871 Eh
Thermal correction to Gibbs Free Energy 0.271938 Eh
Sum of electronic and zero-point Energies -1458.249132 Eh
Sum of electronic and thermal Energies -1458.229212 Eh
Sum of electronic and thermal Enthalpies -1458.228268 Eh
Sum of electronic and thermal Free Energies -1458.297201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 4.8629 0.5398 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4294 -146.3315 -150.9828 -5.0520 -0.3671 -7.3734

JOB |

Energies

Energy Value Units
SCF Done: -1458.56913927 Eh

Energy Value Units
HF -1458.5691393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 4.8629 0.5398 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4294 -146.3315 -150.9828 -5.0520 -0.3670 -7.3734

JOB |

Energies

Energy Value Units
SCF Done: -1458.56913927 Eh

Energy Value Units
HF -1458.5691393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 4.8629 0.5398 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4294 -146.3315 -150.9828 -5.0520 -0.3670 -7.3734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.64032392 Eh

Energy Value Units
HF -1458.6403239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5568 4.7665 0.5305 5.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2543 -145.4325 -150.8722 -4.9114 -0.2573 -7.1614

Report data Creative Commons License
This HTML file Creative Commons License