GENERAL INFO

Title: clomeprop_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378148
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.66329509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 0.3168 1.5346 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5065 -133.9979 -137.8174 5.0771 -2.6759 -3.0316

JOB |

Energies

Energy Value Units
SCF Done: -1744.66329509 Eh
Zero-point correction 0.277082 Eh
Thermal correction to Energy 0.296953 Eh
Thermal correction to Enthalpy 0.297897 Eh
Thermal correction to Gibbs Free Energy 0.225356 Eh
Sum of electronic and zero-point Energies -1744.386213 Eh
Sum of electronic and thermal Energies -1744.366342 Eh
Sum of electronic and thermal Enthalpies -1744.365398 Eh
Sum of electronic and thermal Free Energies -1744.437939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 0.3168 1.5346 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5065 -133.9979 -137.8174 5.0771 -2.6759 -3.0316

JOB |

Energies

Energy Value Units
SCF Done: -1744.66329509 Eh

Energy Value Units
HF -1744.6632951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 0.3168 1.5346 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5065 -133.9979 -137.8174 5.0771 -2.6759 -3.0316

JOB |

Energies

Energy Value Units
SCF Done: -1744.66329509 Eh

Energy Value Units
HF -1744.6632951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 0.3168 1.5346 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5065 -133.9979 -137.8174 5.0771 -2.6759 -3.0316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1744.73179382 Eh

Energy Value Units
HF -1744.7317938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 0.3867 1.5210 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3163 -133.6278 -137.6961 5.0610 -2.7746 -2.8352

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