GENERAL INFO

Title: chlorthaldimethyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378860
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl4O4
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: -2526.67867773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0010 3.7106 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8391 -128.9156 -136.4664 -0.0005 -0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2526.67867773 Eh
Zero-point correction 0.145492 Eh
Thermal correction to Energy 0.164409 Eh
Thermal correction to Enthalpy 0.165353 Eh
Thermal correction to Gibbs Free Energy 0.095507 Eh
Sum of electronic and zero-point Energies -2526.533186 Eh
Sum of electronic and thermal Energies -2526.514269 Eh
Sum of electronic and thermal Enthalpies -2526.513325 Eh
Sum of electronic and thermal Free Energies -2526.583171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0010 3.7106 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8391 -128.9156 -136.4664 -0.0005 -0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2526.67867773 Eh

Energy Value Units
HF -2526.6786777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0010 3.7106 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8391 -128.9156 -136.4664 -0.0005 -0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2526.67867773 Eh

Energy Value Units
HF -2526.6786777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0010 3.7106 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8391 -128.9156 -136.4664 -0.0005 -0.0001 -0.0019

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2526.75107940 Eh

Energy Value Units
HF -2526.7510794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0010 3.7160 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8536 -128.4657 -135.3450 -0.0005 -0.0001 -0.0017

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