GENERAL INFO

Title: propisochlor_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256682
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: -1250.55391119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1695 -1.0966 -1.4662 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5174 -129.6793 -121.6346 2.8981 -3.6831 -4.3303

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391119 Eh
Zero-point correction 0.347726 Eh
Thermal correction to Energy 0.368316 Eh
Thermal correction to Enthalpy 0.369260 Eh
Thermal correction to Gibbs Free Energy 0.298095 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 -1250.184651 Eh
Sum of electronic and thermal Free Energies -1250.255816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1695 -1.0966 -1.4662 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5174 -129.6793 -121.6346 2.8980 -3.6831 -4.3303

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391119 Eh

Energy Value Units
HF -1250.5539112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1695 -1.0966 -1.4662 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5174 -129.6793 -121.6346 2.8981 -3.6832 -4.3303

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391119 Eh

Energy Value Units
HF -1250.5539112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1695 -1.0966 -1.4662 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5174 -129.6793 -121.6346 2.8981 -3.6832 -4.3303

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.61089461 Eh

Energy Value Units
HF -1250.6108946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1184 -1.0998 -1.4012 2.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7352 -129.1866 -121.4418 3.0178 -3.5885 -4.0706

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