GENERAL INFO

Title: int4_m06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114307
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C30H45NOP2Pd
Calculation type: Single point Structure
Method(s): UM06

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2110.33832487 Eh

Energy Value Units
HF -2110.3383249 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 -2.4277 5.0659 6.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0624 -216.1524 -209.0822 -1.3201 -10.5599 4.5112

Report data Creative Commons License
This HTML file Creative Commons License