GENERAL INFO

Title: propisochlor_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256684
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: -1250.55391126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 -1.0985 -1.4667 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5199 -129.6893 -121.6221 2.8936 -3.6851 -4.3275

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391126 Eh
Zero-point correction 0.347726 Eh
Thermal correction to Energy 0.368315 Eh
Thermal correction to Enthalpy 0.369260 Eh
Thermal correction to Gibbs Free Energy 0.298093 Eh
Sum of electronic and zero-point Energies -1250.206185 Eh
Sum of electronic and thermal Energies -1250.185596 Eh
Sum of electronic and thermal Enthalpies -1250.184652 Eh
Sum of electronic and thermal Free Energies -1250.255818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 -1.0985 -1.4667 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5199 -129.6893 -121.6221 2.8936 -3.6851 -4.3275

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391126 Eh

Energy Value Units
HF -1250.5539113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 -1.0985 -1.4667 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5199 -129.6892 -121.6221 2.8936 -3.6851 -4.3275

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391126 Eh

Energy Value Units
HF -1250.5539113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1694 -1.0985 -1.4667 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5199 -129.6892 -121.6221 2.8936 -3.6851 -4.3275

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61089487 Eh

Energy Value Units
HF -1250.6108949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1183 -1.1016 -1.4017 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7376 -129.1960 -121.4299 3.0135 -3.5906 -4.0679

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