GENERAL INFO

Title: hbtp_mmm_temp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308539
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C42H24
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 328.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1613.31367932 Eh
Zero-point correction 0.529643 Eh
Thermal correction to Energy 0.563430 Eh
Thermal correction to Enthalpy 0.564469 Eh
Thermal correction to Gibbs Free Energy 0.464458 Eh
Sum of electronic and zero-point Energies -1612.784036 Eh
Sum of electronic and thermal Energies -1612.750249 Eh
Sum of electronic and thermal Enthalpies -1612.749210 Eh
Sum of electronic and thermal Free Energies -1612.849222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0008 0.0029 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8658 -212.8730 -241.6829 -0.0030 0.0000 -0.0061

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