GENERAL INFO

Title: hbtp_ppp_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308525
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: -1613.31366924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0007 0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8458 -212.8803 -241.6921 0.0010 0.0023 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1613.31366924 Eh
Zero-point correction 0.529439 Eh
Thermal correction to Energy 0.557217 Eh
Thermal correction to Enthalpy 0.558161 Eh
Thermal correction to Gibbs Free Energy 0.473036 Eh
Sum of electronic and zero-point Energies -1612.784230 Eh
Sum of electronic and thermal Energies -1612.756452 Eh
Sum of electronic and thermal Enthalpies -1612.755508 Eh
Sum of electronic and thermal Free Energies -1612.840633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0007 0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8457 -212.8803 -241.6921 0.0010 0.0023 -0.0013

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