GENERAL INFO

Title: tolprocarb_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400232
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: -1257.54201293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 -1.3477 -2.1655 2.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1481 -150.6102 -147.9446 5.4303 2.0144 7.4496

JOB |

Energies

Energy Value Units
SCF Done: -1257.54201293 Eh
Zero-point correction 0.362313 Eh
Thermal correction to Energy 0.386701 Eh
Thermal correction to Enthalpy 0.387645 Eh
Thermal correction to Gibbs Free Energy 0.305612 Eh
Sum of electronic and zero-point Energies -1257.179700 Eh
Sum of electronic and thermal Energies -1257.155312 Eh
Sum of electronic and thermal Enthalpies -1257.154368 Eh
Sum of electronic and thermal Free Energies -1257.236401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 -1.3477 -2.1655 2.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1481 -150.6102 -147.9446 5.4303 2.0144 7.4496

JOB |

Energies

Energy Value Units
SCF Done: -1257.54201293 Eh

Energy Value Units
HF -1257.5420129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 -1.3477 -2.1655 2.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1481 -150.6102 -147.9446 5.4303 2.0144 7.4496

JOB |

Energies

Energy Value Units
SCF Done: -1257.54201293 Eh

Energy Value Units
HF -1257.5420129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 -1.3477 -2.1655 2.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1481 -150.6102 -147.9446 5.4303 2.0144 7.4496

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1257.62520770 Eh

Energy Value Units
HF -1257.6252077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9709 -1.2901 -2.0456 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1323 -149.5907 -147.4221 5.3069 1.9056 7.4282

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