GENERAL INFO

Title: 24-DB_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378205
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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: -1533.41727934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9446 -1.2784 -1.6939 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8298 -99.8548 -105.9246 3.1451 3.1027 0.6038

JOB |

Energies

Energy Value Units
SCF Done: -1533.41727934 Eh
Zero-point correction 0.185687 Eh
Thermal correction to Energy 0.200381 Eh
Thermal correction to Enthalpy 0.201325 Eh
Thermal correction to Gibbs Free Energy 0.140516 Eh
Sum of electronic and zero-point Energies -1533.231593 Eh
Sum of electronic and thermal Energies -1533.216898 Eh
Sum of electronic and thermal Enthalpies -1533.215954 Eh
Sum of electronic and thermal Free Energies -1533.276764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9446 -1.2784 -1.6939 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8298 -99.8548 -105.9246 3.1451 3.1027 0.6038

JOB |

Energies

Energy Value Units
SCF Done: -1533.41727934 Eh

Energy Value Units
HF -1533.4172793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9446 -1.2784 -1.6939 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8298 -99.8548 -105.9246 3.1451 3.1027 0.6038

JOB |

Energies

Energy Value Units
SCF Done: -1533.41727934 Eh

Energy Value Units
HF -1533.4172793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9446 -1.2784 -1.6939 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8298 -99.8548 -105.9246 3.1451 3.1027 0.6038

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.47067834 Eh

Energy Value Units
HF -1533.4706783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9796 -1.1645 -1.7154 4.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6074 -99.7761 -105.3724 2.9750 3.3967 0.6138

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