GENERAL INFO

Title: tolprocarb_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/267074
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: -1257.56411622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7512 -2.0811 -4.7392 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6640 -145.1057 -152.4600 -0.4022 4.1926 5.9922

JOB |

Energies

Energy Value Units
SCF Done: -1257.56411622 Eh
Zero-point correction 0.360906 Eh
Thermal correction to Energy 0.384635 Eh
Thermal correction to Enthalpy 0.385579 Eh
Thermal correction to Gibbs Free Energy 0.305322 Eh
Sum of electronic and zero-point Energies -1257.203210 Eh
Sum of electronic and thermal Energies -1257.179481 Eh
Sum of electronic and thermal Enthalpies -1257.178537 Eh
Sum of electronic and thermal Free Energies -1257.258794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7512 -2.0811 -4.7392 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6640 -145.1057 -152.4600 -0.4022 4.1926 5.9922

JOB |

Energies

Energy Value Units
SCF Done: -1257.56411622 Eh

Energy Value Units
HF -1257.5641162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7512 -2.0811 -4.7392 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6640 -145.1057 -152.4600 -0.4022 4.1926 5.9922

JOB |

Energies

Energy Value Units
SCF Done: -1257.56411622 Eh

Energy Value Units
HF -1257.5641162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7512 -2.0811 -4.7392 5.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6640 -145.1057 -152.4600 -0.4022 4.1926 5.9922

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.64530535 Eh

Energy Value Units
HF -1257.6453053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7256 -2.0721 -4.5712 5.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5634 -144.3111 -152.0138 -0.4527 4.1809 6.2875

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