GENERAL INFO

Title: hbtp_scholl_pp_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4773
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas, Albert
Formula: C42H22
Calculation type: Geometry optimization Minimum
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: -1612.15474067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -0.0000 -0.0000 0.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6151 -209.1355 -244.3026 0.0000 0.0002 3.5669

JOB |

Energies

Energy Value Units
SCF Done: -1612.15474067 Eh
Zero-point correction 0.508449 Eh
Thermal correction to Energy 0.535057 Eh
Thermal correction to Enthalpy 0.536001 Eh
Thermal correction to Gibbs Free Energy 0.453669 Eh
Sum of electronic and zero-point Energies -1611.646291 Eh
Sum of electronic and thermal Energies -1611.619684 Eh
Sum of electronic and thermal Enthalpies -1611.618740 Eh
Sum of electronic and thermal Free Energies -1611.701072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -0.0000 0.0000 0.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6150 -209.1354 -244.3027 0.0000 0.0001 3.5668

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