GENERAL INFO

Title: /2_defect TS8-PT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504702
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C30H37NO32Zr6
Calculation type: Single point Structure
Method(s): m06l
Temperature 298.150 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: -3909.09796739 Eh
Zero-point correction 0.714886 Eh
Thermal correction to Energy 0.788396 Eh
Thermal correction to Enthalpy 0.789340 Eh
Thermal correction to Gibbs Free Energy 0.615764 Eh
Sum of electronic and zero-point Energies -3908.383082 Eh
Sum of electronic and thermal Energies -3908.309572 Eh
Sum of electronic and thermal Enthalpies -3908.308627 Eh
Sum of electronic and thermal Free Energies -3908.482204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9676 0.7206 0.7715 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.8380 -461.0139 -480.9640 -10.9323 5.6116 -4.5746

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