GENERAL INFO

Title: tolprocarb_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400229
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: -1257.54225429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8212 -1.4023 -2.2164 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4540 -150.9146 -147.8324 4.0744 1.0568 7.3213

JOB |

Energies

Energy Value Units
SCF Done: -1257.54225429 Eh
Zero-point correction 0.362394 Eh
Thermal correction to Energy 0.386800 Eh
Thermal correction to Enthalpy 0.387745 Eh
Thermal correction to Gibbs Free Energy 0.305589 Eh
Sum of electronic and zero-point Energies -1257.179860 Eh
Sum of electronic and thermal Energies -1257.155454 Eh
Sum of electronic and thermal Enthalpies -1257.154510 Eh
Sum of electronic and thermal Free Energies -1257.236666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8212 -1.4023 -2.2164 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4540 -150.9146 -147.8324 4.0744 1.0568 7.3214

JOB |

Energies

Energy Value Units
SCF Done: -1257.54225429 Eh

Energy Value Units
HF -1257.5422543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8212 -1.4023 -2.2164 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4540 -150.9146 -147.8324 4.0744 1.0568 7.3214

JOB |

Energies

Energy Value Units
SCF Done: -1257.54225429 Eh

Energy Value Units
HF -1257.5422543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8212 -1.4023 -2.2164 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4540 -150.9146 -147.8324 4.0744 1.0568 7.3214

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.62546263 Eh

Energy Value Units
HF -1257.6254626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 -1.3474 -2.0957 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4124 -149.8699 -147.3379 3.9707 0.9661 7.3029

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