GENERAL INFO

Title: IP1-cuhfacac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195116
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3134 0.0017 5.1181 12.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8241 -276.3704 -229.9232 10.1773 -1.9897 -4.5790

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3134 0.0017 5.1181 12.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8241 -276.3704 -229.9233 10.1773 -1.9897 -4.5790

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