GENERAL INFO

Title: dimethachlone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl2NO2
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: -1511.14366449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6649 -0.0001 0.0001 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020

JOB |

Energies

Energy Value Units
SCF Done: -1511.14366449 Eh
Zero-point correction 0.152571 Eh
Thermal correction to Energy 0.165555 Eh
Thermal correction to Enthalpy 0.166499 Eh
Thermal correction to Gibbs Free Energy 0.111059 Eh
Sum of electronic and zero-point Energies -1510.991093 Eh
Sum of electronic and thermal Energies -1510.978110 Eh
Sum of electronic and thermal Enthalpies -1510.977166 Eh
Sum of electronic and thermal Free Energies -1511.032605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6649 -0.0001 0.0001 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020

JOB |

Energies

Energy Value Units
SCF Done: -1511.14366449 Eh

Energy Value Units
HF -1511.1436645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6649 -0.0001 0.0001 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020

JOB |

Energies

Energy Value Units
SCF Done: -1511.14366449 Eh

Energy Value Units
HF -1511.1436645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6649 -0.0001 0.0001 3.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1511.19530766 Eh

Energy Value Units
HF -1511.1953077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6130 -0.0001 0.0001 3.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7722 -110.3749 -104.9146 -0.0005 0.0006 8.4857

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