GENERAL INFO

Title: hbtp_ox_p_m_ts
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4781
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas, Albert
Formula: C42H24O
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: -1688.40662029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6801 1.4022 -2.0353 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5950 -232.9251 -237.4751 -4.3953 -3.1918 11.2744

JOB |

Energies

Energy Value Units
SCF Done: -1688.40662029 Eh
Zero-point correction 0.531957 Eh
Thermal correction to Energy 0.560575 Eh
Thermal correction to Enthalpy 0.561519 Eh
Thermal correction to Gibbs Free Energy 0.473927 Eh
Sum of electronic and zero-point Energies -1687.874663 Eh
Sum of electronic and thermal Energies -1687.846045 Eh
Sum of electronic and thermal Enthalpies -1687.845101 Eh
Sum of electronic and thermal Free Energies -1687.932693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6801 1.4022 -2.0353 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5950 -232.9252 -237.4751 -4.3953 -3.1918 11.2744

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