gas_set_Br

GENERAL INFO

Title:	gas_set_Br
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/21396
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Besora, Maria
Formula:	Br
Calculation type:	Geometry optimization TS
Method(s):	UB3LYP
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 2

Full point group


Full point group	OH	NOp	48

JOB |

Energies

Energy	Value	Units
SCF Done:	-2571.36455806	Eh

Spin

S^2

S**2 before annihilation = 0.7516

JOB |

Energies

Energy	Value	Units
SCF Done:	-2571.36455806	Eh
Zero-point correction	0.000000	Eh
Thermal correction to Energy	0.001416	Eh
Thermal correction to Enthalpy	0.002360	Eh
Thermal correction to Gibbs Free Energy	-0.016830	Eh
Sum of electronic and zero-point Energies	-2571.364558	Eh
Sum of electronic and thermal Energies	-2571.363142	Eh
Sum of electronic and thermal Enthalpies	-2571.362198	Eh
Sum of electronic and thermal Free Energies	-2571.381388	Eh

Spin

S^2

S**2 before annihilation = 0.7516

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