GENERAL INFO

Title: /CAM-B3LYP_optimizations Tribenzosubporphyrin_(TBSubP)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5153
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C27H15BClN3
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1687.15909301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -4.8901 4.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5040 -160.5040 -208.2221 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1687.15909301 Eh


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