GENERAL INFO

Title: hbtp_scholl_pm_pp_ts
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4775
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas, Albert
Formula: C42H22
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1612.11946267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3590 -0.1066 0.1348 0.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8751 -215.1109 -236.1022 -0.9455 4.5821 2.7793

JOB |

Energies

Energy Value Units
SCF Done: -1612.11946267 Eh
Zero-point correction 0.507820 Eh
Thermal correction to Energy 0.533835 Eh
Thermal correction to Enthalpy 0.534779 Eh
Thermal correction to Gibbs Free Energy 0.453921 Eh
Sum of electronic and zero-point Energies -1611.611642 Eh
Sum of electronic and thermal Energies -1611.585628 Eh
Sum of electronic and thermal Enthalpies -1611.584684 Eh
Sum of electronic and thermal Free Energies -1611.665541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3590 -0.1066 0.1348 0.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8751 -215.1109 -236.1022 -0.9454 4.5821 2.7793

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