GENERAL INFO

Title: tolprocarb_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400228
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: -1257.54225411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -1.4023 -2.2132 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4401 -150.9087 -147.8409 4.0824 1.0417 7.3187

JOB |

Energies

Energy Value Units
SCF Done: -1257.54225411 Eh
Zero-point correction 0.362385 Eh
Thermal correction to Energy 0.386799 Eh
Thermal correction to Enthalpy 0.387743 Eh
Thermal correction to Gibbs Free Energy 0.305495 Eh
Sum of electronic and zero-point Energies -1257.179869 Eh
Sum of electronic and thermal Energies -1257.155455 Eh
Sum of electronic and thermal Enthalpies -1257.154511 Eh
Sum of electronic and thermal Free Energies -1257.236759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -1.4023 -2.2132 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4401 -150.9087 -147.8409 4.0824 1.0417 7.3187

JOB |

Energies

Energy Value Units
SCF Done: -1257.54225411 Eh

Energy Value Units
HF -1257.5422541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -1.4023 -2.2132 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4401 -150.9087 -147.8409 4.0824 1.0417 7.3187

JOB |

Energies

Energy Value Units
SCF Done: -1257.54225411 Eh

Energy Value Units
HF -1257.5422541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -1.4023 -2.2132 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4401 -150.9087 -147.8409 4.0824 1.0417 7.3187

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.62546378 Eh

Energy Value Units
HF -1257.6254638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7998 -1.3474 -2.0929 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3977 -149.8642 -147.3462 3.9781 0.9531 7.3007

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