GENERAL INFO

Title: Fenobucarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388404
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17NO2
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: -672.975880215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.1983 -3.3633 4.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7110 -85.6735 -96.8101 4.4713 -11.7120 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -672.975880215 Eh
Zero-point correction 0.271418 Eh
Thermal correction to Energy 0.287306 Eh
Thermal correction to Enthalpy 0.288250 Eh
Thermal correction to Gibbs Free Energy 0.227022 Eh
Sum of electronic and zero-point Energies -672.704462 Eh
Sum of electronic and thermal Energies -672.688574 Eh
Sum of electronic and thermal Enthalpies -672.687630 Eh
Sum of electronic and thermal Free Energies -672.748859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.1983 -3.3633 4.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7110 -85.6735 -96.8101 4.4713 -11.7120 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -672.975880215 Eh

Energy Value Units
HF -672.9758802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.1983 -3.3633 4.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7110 -85.6735 -96.8101 4.4713 -11.7120 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -672.975880215 Eh

Energy Value Units
HF -672.9758802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.1983 -3.3633 4.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7110 -85.6735 -96.8101 4.4713 -11.7120 0.2856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.021107092 Eh

Energy Value Units
HF -673.0211071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4584 2.2096 -3.4517 4.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1078 -85.7238 -96.4447 4.3485 -11.7534 0.3685

Report data Creative Commons License
This HTML file Creative Commons License