GENERAL INFO

Title: propisochlor_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.55255371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3724 -3.1363 0.4665 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4781 -139.1864 -118.7188 -0.7986 -3.7403 6.0748

JOB |

Energies

Energy Value Units
SCF Done: -1250.55255371 Eh
Zero-point correction 0.347508 Eh
Thermal correction to Energy 0.368130 Eh
Thermal correction to Enthalpy 0.369074 Eh
Thermal correction to Gibbs Free Energy 0.297729 Eh
Sum of electronic and zero-point Energies -1250.205045 Eh
Sum of electronic and thermal Energies -1250.184424 Eh
Sum of electronic and thermal Enthalpies -1250.183480 Eh
Sum of electronic and thermal Free Energies -1250.254824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3724 -3.1363 0.4665 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4781 -139.1864 -118.7188 -0.7986 -3.7403 6.0748

JOB |

Energies

Energy Value Units
SCF Done: -1250.55255371 Eh

Energy Value Units
HF -1250.5525537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3724 -3.1363 0.4665 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4781 -139.1864 -118.7188 -0.7986 -3.7403 6.0748

JOB |

Energies

Energy Value Units
SCF Done: -1250.55255371 Eh

Energy Value Units
HF -1250.5525537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3724 -3.1363 0.4665 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4781 -139.1864 -118.7188 -0.7986 -3.7403 6.0748

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.60975989 Eh

Energy Value Units
HF -1250.6097599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2834 -3.1055 0.4723 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6797 -138.4271 -118.6571 -0.8697 -3.6645 5.8724

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