GENERAL INFO

Title: tolprocarb_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400231
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

JOB |

Energies

Energy Value Units
SCF Done: -1257.54148751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.5151 -2.4892 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9894 -146.5763 -147.8000 1.7782 1.7036 2.7854

JOB |

Energies

Energy Value Units
SCF Done: -1257.54148751 Eh
Zero-point correction 0.361989 Eh
Thermal correction to Energy 0.386575 Eh
Thermal correction to Enthalpy 0.387519 Eh
Thermal correction to Gibbs Free Energy 0.304348 Eh
Sum of electronic and zero-point Energies -1257.179499 Eh
Sum of electronic and thermal Energies -1257.154912 Eh
Sum of electronic and thermal Enthalpies -1257.153968 Eh
Sum of electronic and thermal Free Energies -1257.237139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.5151 -2.4892 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9894 -146.5763 -147.8000 1.7782 1.7036 2.7854

JOB |

Energies

Energy Value Units
SCF Done: -1257.54148751 Eh

Energy Value Units
HF -1257.5414875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.5151 -2.4892 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9894 -146.5763 -147.7999 1.7782 1.7036 2.7854

JOB |

Energies

Energy Value Units
SCF Done: -1257.54148751 Eh

Energy Value Units
HF -1257.5414875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.5151 -2.4892 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9894 -146.5763 -147.7999 1.7782 1.7036 2.7854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.62476841 Eh

Energy Value Units
HF -1257.6247684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0584 -1.4839 -2.3629 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9784 -145.7497 -147.3040 1.7131 1.6499 3.0279

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