GENERAL INFO

Title: t7h_pmm_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271271
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C66H36
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: -2534.19471534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 -0.0000 0.0000 0.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1988 -331.1072 -387.5627 -0.0002 -0.0031 14.8649

JOB |

Energies

Energy Value Units
SCF Done: -2534.19471534 Eh
Zero-point correction 0.813877 Eh
Thermal correction to Energy 0.857153 Eh
Thermal correction to Enthalpy 0.858097 Eh
Thermal correction to Gibbs Free Energy 0.742114 Eh
Sum of electronic and zero-point Energies -2533.380838 Eh
Sum of electronic and thermal Energies -2533.337562 Eh
Sum of electronic and thermal Enthalpies -2533.336618 Eh
Sum of electronic and thermal Free Energies -2533.452602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 -0.0000 0.0000 0.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1988 -331.1075 -387.5627 -0.0002 -0.0031 14.8648

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