24-D_CONF6_water

GENERAL INFO

Title:	24-D_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378207
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Pulgar Rubio, Antonio
Formula:	C8H6Cl2O3
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

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.77040154	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2101	-6.2207	0.0007	6.6017

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.0277	-86.9397	-89.6909	15.8673	-0.0050	0.0037

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.77040154	Eh
Zero-point correction	0.128292	Eh
Thermal correction to Energy	0.140281	Eh
Thermal correction to Enthalpy	0.141225	Eh
Thermal correction to Gibbs Free Energy	0.088100	Eh
Sum of electronic and zero-point Energies	-1454.642110	Eh
Sum of electronic and thermal Energies	-1454.630120	Eh
Sum of electronic and thermal Enthalpies	-1454.629176	Eh
Sum of electronic and thermal Free Energies	-1454.682301	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2101	-6.2207	0.0007	6.6017

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.0277	-86.9397	-89.6909	15.8673	-0.0050	0.0037

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.77040154	Eh

Energy	Value	Units
HF	-1454.7704015	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2101	-6.2207	0.0007	6.6017

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.0277	-86.9397	-89.6909	15.8673	-0.0050	0.0037

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.77040154	Eh

Energy	Value	Units
HF	-1454.7704015	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2101	-6.2207	0.0007	6.6017

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.0277	-86.9397	-89.6909	15.8673	-0.0050	0.0037

Final Excitation Energies

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

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.81773256	Eh

Energy	Value	Units
HF	-1454.8177326	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.2478	-6.1639	0.0007	6.5610

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.4150	-86.6809	-89.2648	15.8934	-0.0049	0.0036

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