GENERAL INFO

Title: propisochlor_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256680
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: -1250.55510122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3832 0.6352 -1.3377 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5641 -126.2648 -125.2191 4.5046 3.5840 5.9667

JOB |

Energies

Energy Value Units
SCF Done: -1250.55510122 Eh
Zero-point correction 0.348046 Eh
Thermal correction to Energy 0.368506 Eh
Thermal correction to Enthalpy 0.369450 Eh
Thermal correction to Gibbs Free Energy 0.298869 Eh
Sum of electronic and zero-point Energies -1250.207055 Eh
Sum of electronic and thermal Energies -1250.186595 Eh
Sum of electronic and thermal Enthalpies -1250.185651 Eh
Sum of electronic and thermal Free Energies -1250.256232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3832 0.6352 -1.3377 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5641 -126.2648 -125.2191 4.5046 3.5840 5.9667

JOB |

Energies

Energy Value Units
SCF Done: -1250.55510122 Eh

Energy Value Units
HF -1250.5551012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3832 0.6352 -1.3377 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5641 -126.2648 -125.2191 4.5046 3.5840 5.9667

JOB |

Energies

Energy Value Units
SCF Done: -1250.55510122 Eh

Energy Value Units
HF -1250.5551012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3832 0.6352 -1.3377 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5641 -126.2648 -125.2191 4.5046 3.5840 5.9667

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61205259 Eh

Energy Value Units
HF -1250.6120526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3172 0.6590 -1.2935 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7310 -125.9575 -124.8123 4.5761 3.4177 5.6364

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