GENERAL INFO

Title: phenamacril_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397265
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2O2
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: -724.706315124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9239 -6.8536 -1.1527 7.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6027 -101.5571 -93.2203 6.2342 -0.1585 -7.7749

JOB |

Energies

Energy Value Units
SCF Done: -724.706315124 Eh
Zero-point correction 0.220099 Eh
Thermal correction to Energy 0.235140 Eh
Thermal correction to Enthalpy 0.236084 Eh
Thermal correction to Gibbs Free Energy 0.176852 Eh
Sum of electronic and zero-point Energies -724.486216 Eh
Sum of electronic and thermal Energies -724.471176 Eh
Sum of electronic and thermal Enthalpies -724.470231 Eh
Sum of electronic and thermal Free Energies -724.529463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9239 -6.8536 -1.1527 7.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6026 -101.5571 -93.2203 6.2342 -0.1585 -7.7749

JOB |

Energies

Energy Value Units
SCF Done: -724.706315124 Eh

Energy Value Units
HF -724.7063151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9239 -6.8536 -1.1527 7.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6027 -101.5571 -93.2203 6.2342 -0.1585 -7.7749

JOB |

Energies

Energy Value Units
SCF Done: -724.706315124 Eh

Energy Value Units
HF -724.7063151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9239 -6.8536 -1.1527 7.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6027 -101.5571 -93.2203 6.2342 -0.1585 -7.7749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -724.755657195 Eh

Energy Value Units
HF -724.7556572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8855 -6.8191 -1.1613 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8905 -101.3585 -92.9689 6.3455 -0.1267 -7.6613

Report data Creative Commons License
This HTML file Creative Commons License