GENERAL INFO

Title: hbtp_pmm_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308526
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C42H24
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: -1613.30555866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 -0.0001 -0.0000 0.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7821 -214.2945 -242.6066 -0.0001 -0.0007 -6.9206

JOB |

Energies

Energy Value Units
SCF Done: -1613.30555866 Eh
Zero-point correction 0.528756 Eh
Thermal correction to Energy 0.556602 Eh
Thermal correction to Enthalpy 0.557547 Eh
Thermal correction to Gibbs Free Energy 0.471866 Eh
Sum of electronic and zero-point Energies -1612.776803 Eh
Sum of electronic and thermal Energies -1612.748956 Eh
Sum of electronic and thermal Enthalpies -1612.748012 Eh
Sum of electronic and thermal Free Energies -1612.833693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 -0.0001 -0.0000 0.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7821 -214.2945 -242.6066 -0.0001 -0.0007 -6.9207

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