GENERAL INFO

Title: tolprocarb_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400222
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H21F3N2O3
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: -1257.56413293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 -1.9616 -4.7865 5.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8824 -145.4459 -152.3429 -0.7934 4.3476 6.0453

JOB |

Energies

Energy Value Units
SCF Done: -1257.56413293 Eh
Zero-point correction 0.361043 Eh
Thermal correction to Energy 0.385577 Eh
Thermal correction to Enthalpy 0.386521 Eh
Thermal correction to Gibbs Free Energy 0.304175 Eh
Sum of electronic and zero-point Energies -1257.203090 Eh
Sum of electronic and thermal Energies -1257.178556 Eh
Sum of electronic and thermal Enthalpies -1257.177612 Eh
Sum of electronic and thermal Free Energies -1257.259958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 -1.9616 -4.7865 5.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8824 -145.4459 -152.3429 -0.7934 4.3475 6.0453

JOB |

Energies

Energy Value Units
SCF Done: -1257.56413293 Eh

Energy Value Units
HF -1257.5641329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 -1.9616 -4.7865 5.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8824 -145.4459 -152.3429 -0.7934 4.3476 6.0453

JOB |

Energies

Energy Value Units
SCF Done: -1257.56413293 Eh

Energy Value Units
HF -1257.5641329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 -1.9616 -4.7865 5.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8824 -145.4459 -152.3429 -0.7934 4.3476 6.0453

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.64532779 Eh

Energy Value Units
HF -1257.6453278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7469 -1.9589 -4.6084 5.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8043 -144.6368 -151.9038 -0.8122 4.2920 6.3314

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