GENERAL INFO

Title: Tebufenozide_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344579
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O2
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: -1115.55875165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8221 -2.3109 -7.0127 10.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7011 -145.8181 -153.2534 12.6904 5.9082 3.6693

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Energies

Energy Value Units
SCF Done: -1115.55875165 Eh
Zero-point correction 0.456032 Eh
Thermal correction to Energy 0.483246 Eh
Thermal correction to Enthalpy 0.484190 Eh
Thermal correction to Gibbs Free Energy 0.394741 Eh
Sum of electronic and zero-point Energies -1115.102720 Eh
Sum of electronic and thermal Energies -1115.075506 Eh
Sum of electronic and thermal Enthalpies -1115.074562 Eh
Sum of electronic and thermal Free Energies -1115.164011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8221 -2.3109 -7.0127 10.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7011 -145.8181 -153.2534 12.6904 5.9082 3.6693

JOB |

Energies

Energy Value Units
SCF Done: -1115.55875165 Eh

Energy Value Units
HF -1115.5587516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8221 -2.3109 -7.0127 10.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7011 -145.8181 -153.2534 12.6904 5.9082 3.6693

JOB |

Energies

Energy Value Units
SCF Done: -1115.55875165 Eh

Energy Value Units
HF -1115.5587516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8221 -2.3109 -7.0127 10.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7011 -145.8181 -153.2534 12.6904 5.9082 3.6693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.63168595 Eh

Energy Value Units
HF -1115.6316859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7574 -2.2998 -6.9973 10.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4743 -145.6429 -153.2428 12.3794 5.9490 3.6948

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