GENERAL INFO

Title: nuarimol_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432070
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.11156593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 4.3944 -2.0670 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6607 -127.8260 -130.3919 9.0916 -5.5152 -6.0326

JOB |

Energies

Energy Value Units
SCF Done: -1400.11156593 Eh
Zero-point correction 0.252981 Eh
Thermal correction to Energy 0.270571 Eh
Thermal correction to Enthalpy 0.271515 Eh
Thermal correction to Gibbs Free Energy 0.206528 Eh
Sum of electronic and zero-point Energies -1399.858585 Eh
Sum of electronic and thermal Energies -1399.840995 Eh
Sum of electronic and thermal Enthalpies -1399.840051 Eh
Sum of electronic and thermal Free Energies -1399.905038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 4.3944 -2.0670 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6606 -127.8260 -130.3919 9.0916 -5.5152 -6.0326

JOB |

Energies

Energy Value Units
SCF Done: -1400.11156594 Eh

Energy Value Units
HF -1400.1115659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 4.3944 -2.0670 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6607 -127.8260 -130.3919 9.0916 -5.5152 -6.0326

JOB |

Energies

Energy Value Units
SCF Done: -1400.11156594 Eh

Energy Value Units
HF -1400.1115659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4294 4.3944 -2.0670 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6607 -127.8260 -130.3919 9.0916 -5.5152 -6.0326

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.17929581 Eh

Energy Value Units
HF -1400.1792958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2675 4.3182 -2.0772 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3449 -127.7767 -130.0621 8.9657 -5.4224 -5.8076

Report data Creative Commons License
This HTML file Creative Commons License