/PBEPBE_GD3MBJ_SMDwater_def2_TZVP M3

GENERAL INFO

Title:	/PBEPBE_GD3MBJ_SMDwater_def2_TZVP M3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/319870
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C10H12N2O8
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RPBEPBE - Grimme-D3(BJ)
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

-4 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:	-1094.31792828	Eh

Energy	Value	Units
HF	-1094.3179283	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-27.4528	-27.4528	-102.3851	109.4989

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-222.8373	-222.8373	-829.9041	31.1722	-134.7250	-157.8665

JOB |

Energies

Energy	Value	Units
SCF Done:	-1099.31553229	Eh

Energy	Value	Units
HF	-1099.3155323	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-28.6491	-28.6491	-102.3851	110.1102

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-231.6117	-231.6117	-828.4637	25.7268	-141.2349	-164.1071

JOB |

Energies

Energy	Value	Units
SCF Done:	-1099.31553229	Eh

Energy	Value	Units
HF	-1099.3155323	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-28.6491	-28.6491	-102.3851	110.1102

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-231.6118	-231.6118	-828.4637	25.7268	-141.2349	-164.1071

JOB |

Energies

Energy	Value	Units
SCF Done:	-1099.51397720	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-33.6913	-33.6853	-102.4468	112.9829

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-282.3877	-282.5025	-833.8917	22.1679	-181.9191	-177.8762

JOB |

Energies

Energy	Value	Units
SCF Done:	-1099.51397720	Eh
Zero-point correction	0.223614	Eh
Thermal correction to Energy	0.243757	Eh
Thermal correction to Enthalpy	0.244701	Eh
Thermal correction to Gibbs Free Energy	0.170625	Eh
Sum of electronic and zero-point Energies	-1099.290363	Eh
Sum of electronic and thermal Energies	-1099.270220	Eh
Sum of electronic and thermal Enthalpies	-1099.269276	Eh
Sum of electronic and thermal Free Energies	-1099.343352	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-33.6913	-33.6853	-102.4468	112.9829

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-282.3877	-282.5025	-833.8917	22.1679	-181.9191	-177.8762

Report data

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