GENERAL INFO

Title: diclocymet_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400265
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O
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: -1687.88348433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 -1.6832 2.5141 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3272 -145.8660 -131.6645 3.4887 0.8617 1.8247

JOB |

Energies

Energy Value Units
SCF Done: -1687.88348433 Eh
Zero-point correction 0.303976 Eh
Thermal correction to Energy 0.324974 Eh
Thermal correction to Enthalpy 0.325918 Eh
Thermal correction to Gibbs Free Energy 0.252085 Eh
Sum of electronic and zero-point Energies -1687.579508 Eh
Sum of electronic and thermal Energies -1687.558510 Eh
Sum of electronic and thermal Enthalpies -1687.557566 Eh
Sum of electronic and thermal Free Energies -1687.631400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 -1.6832 2.5141 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3272 -145.8660 -131.6645 3.4887 0.8617 1.8247

JOB |

Energies

Energy Value Units
SCF Done: -1687.88348433 Eh

Energy Value Units
HF -1687.8834843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 -1.6832 2.5141 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3272 -145.8660 -131.6645 3.4887 0.8617 1.8247

JOB |

Energies

Energy Value Units
SCF Done: -1687.88348433 Eh

Energy Value Units
HF -1687.8834843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4718 -1.6832 2.5141 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3272 -145.8660 -131.6645 3.4887 0.8617 1.8247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.94409074 Eh

Energy Value Units
HF -1687.9440907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4493 -1.6717 2.4654 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0914 -145.5440 -131.2493 3.6148 0.9252 1.9160

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