GENERAL INFO

Title: hbtp_ppp_mpp_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308523
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C42H24
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: -1613.26204065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 0.2250 0.0036 0.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0146 -219.4797 -236.2154 -0.4558 1.4640 -4.0826

JOB |

Energies

Energy Value Units
SCF Done: -1613.26204065 Eh
Zero-point correction 0.528532 Eh
Thermal correction to Energy 0.555681 Eh
Thermal correction to Enthalpy 0.556626 Eh
Thermal correction to Gibbs Free Energy 0.472770 Eh
Sum of electronic and zero-point Energies -1612.733509 Eh
Sum of electronic and thermal Energies -1612.706359 Eh
Sum of electronic and thermal Enthalpies -1612.705415 Eh
Sum of electronic and thermal Free Energies -1612.789271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 0.2250 0.0036 0.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0147 -219.4797 -236.2155 -0.4558 1.4640 -4.0826

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