GENERAL INFO

Title: pencycuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273644
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClN2O
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: -1381.95519591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3845 2.7183 4.3023 6.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9536 -167.4753 -140.5239 4.7270 -1.4968 -0.6137

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Energies

Energy Value Units
SCF Done: -1381.95519591 Eh
Zero-point correction 0.364909 Eh
Thermal correction to Energy 0.385526 Eh
Thermal correction to Enthalpy 0.386470 Eh
Thermal correction to Gibbs Free Energy 0.311010 Eh
Sum of electronic and zero-point Energies -1381.590287 Eh
Sum of electronic and thermal Energies -1381.569670 Eh
Sum of electronic and thermal Enthalpies -1381.568726 Eh
Sum of electronic and thermal Free Energies -1381.644186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3845 2.7183 4.3023 6.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9536 -167.4753 -140.5239 4.7270 -1.4968 -0.6138

JOB |

Energies

Energy Value Units
SCF Done: -1381.95519591 Eh

Energy Value Units
HF -1381.9551959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3845 2.7183 4.3023 6.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9536 -167.4753 -140.5239 4.7270 -1.4968 -0.6137

JOB |

Energies

Energy Value Units
SCF Done: -1381.95519591 Eh

Energy Value Units
HF -1381.9551959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3845 2.7183 4.3023 6.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9536 -167.4753 -140.5239 4.7270 -1.4968 -0.6137

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.02106641 Eh

Energy Value Units
HF -1382.0210664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4324 2.6762 4.2700 6.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0738 -167.3078 -140.2770 4.6615 -1.4363 -0.6706

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