diuron_CONF2_water

GENERAL INFO

Title:	diuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403151
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Pulgar Rubio, Antonio
Formula:	C9H10Cl2N2O
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:	-1454.35796197	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.8015	-7.9728	0.0018	11.1547

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.7865	-92.5609	-99.6278	-11.0556	0.0057	0.0038

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.35796197	Eh
Zero-point correction	0.180554	Eh
Thermal correction to Energy	0.193235	Eh
Thermal correction to Enthalpy	0.194179	Eh
Thermal correction to Gibbs Free Energy	0.140326	Eh
Sum of electronic and zero-point Energies	-1454.177408	Eh
Sum of electronic and thermal Energies	-1454.164727	Eh
Sum of electronic and thermal Enthalpies	-1454.163783	Eh
Sum of electronic and thermal Free Energies	-1454.217636	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.8015	-7.9728	0.0018	11.1547

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.7865	-92.5609	-99.6278	-11.0556	0.0057	0.0038

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.35796197	Eh

Energy	Value	Units
HF	-1454.357962	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.8015	-7.9728	0.0018	11.1547

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.7865	-92.5609	-99.6278	-11.0556	0.0057	0.0038

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.35796197	Eh

Energy	Value	Units
HF	-1454.357962	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.8015	-7.9728	0.0018	11.1547

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.7865	-92.5609	-99.6278	-11.0556	0.0057	0.0038

Final Excitation Energies

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

JOB |

Energies

Energy	Value	Units
SCF Done:	-1454.40543703	Eh

Energy	Value	Units
HF	-1454.405437	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.8003	-7.8799	0.0018	11.0877

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-79.1171	-92.5824	-99.0772	-10.9303	0.0060	0.0035

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