L5c_S1_DMM_TS_exo_S

GENERAL INFO

Title:	L5c_S1_DMM_TS_exo_S
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/9014
Program:	Gaussian 09 EM64L-G09RevD.01
Author:	Biosca, Maria
Formula:
Calculation type:	Single point Structure
Method(s):	RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.7025	14.5228	0.3709	16.4432

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-414.5917	-457.7142	-415.1626	-58.3007	-2.0758	5.1689

JOB |

Energies

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
7.7026	14.5229	0.3709	16.4432

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-414.5921	-457.7145	-415.1626	-58.3008	-2.0760	5.1689

Report data

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