GENERAL INFO

Title: propisochlor_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369310
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: -1250.55356664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 -0.2958 -1.4337 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832

JOB |

Energies

Energy Value Units
SCF Done: -1250.55356664 Eh
Zero-point correction 0.347817 Eh
Thermal correction to Energy 0.368423 Eh
Thermal correction to Enthalpy 0.369367 Eh
Thermal correction to Gibbs Free Energy 0.298115 Eh
Sum of electronic and zero-point Energies -1250.205749 Eh
Sum of electronic and thermal Energies -1250.185144 Eh
Sum of electronic and thermal Enthalpies -1250.184200 Eh
Sum of electronic and thermal Free Energies -1250.255451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 -0.2958 -1.4337 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832

JOB |

Energies

Energy Value Units
SCF Done: -1250.55356664 Eh

Energy Value Units
HF -1250.5535666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 -0.2958 -1.4337 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832

JOB |

Energies

Energy Value Units
SCF Done: -1250.55356664 Eh

Energy Value Units
HF -1250.5535666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3499 -0.2958 -1.4337 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61059326 Eh

Energy Value Units
HF -1250.6105933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2939 -0.2609 -1.4154 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7235 -119.4415 -130.4046 6.3982 0.0046 1.8307

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