GENERAL INFO

Title: hbtp_scholl_pm_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4777
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: -1612.15052890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0272 0.0000 0.0610 0.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2182 -206.8849 -244.5947 0.0001 7.1949 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1612.15052890 Eh
Zero-point correction 0.508730 Eh
Thermal correction to Energy 0.535260 Eh
Thermal correction to Enthalpy 0.536204 Eh
Thermal correction to Gibbs Free Energy 0.454025 Eh
Sum of electronic and zero-point Energies -1611.641799 Eh
Sum of electronic and thermal Energies -1611.615269 Eh
Sum of electronic and thermal Enthalpies -1611.614325 Eh
Sum of electronic and thermal Free Energies -1611.696504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0272 -0.0000 0.0610 0.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2184 -206.8851 -244.5947 0.0001 7.1949 -0.0000

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