GENERAL INFO

Title: propisochlor_CONF81_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369308
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
-2.3714 -3.1368 0.4668 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4765 -139.1868 -118.7187 -0.7986 -3.7391 6.0740

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 0.297730 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 -1250.183479 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
-2.3714 -3.1368 0.4668 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4765 -139.1868 -118.7187 -0.7986 -3.7391 6.0740

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
-2.3714 -3.1368 0.4668 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4765 -139.1868 -118.7187 -0.7986 -3.7391 6.0740

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
-2.3714 -3.1368 0.4668 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4765 -139.1868 -118.7187 -0.7986 -3.7391 6.0740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.60976001 Eh

Energy Value Units
HF -1250.60976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 -3.1059 0.4727 3.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6781 -138.4276 -118.6571 -0.8698 -3.6633 5.8717

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