GENERAL INFO

Title: /functional_selection geo_opt_b3lyp_3j
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311910
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C38H24
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1462.77698922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2170 -0.2968 0.0395 1.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6278 -195.6860 -224.1562 2.9638 -0.7542 4.2495

JOB |

Energies

Energy Value Units
SCF Done: -1462.77698922 Eh
Zero-point correction 0.489081 Eh
Thermal correction to Energy 0.518598 Eh
Thermal correction to Enthalpy 0.519543 Eh
Thermal correction to Gibbs Free Energy 0.424379 Eh
Sum of electronic and zero-point Energies -1462.287908 Eh
Sum of electronic and thermal Energies -1462.258391 Eh
Sum of electronic and thermal Enthalpies -1462.257447 Eh
Sum of electronic and thermal Free Energies -1462.352610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2170 -0.2968 0.0395 1.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6279 -195.6860 -224.1562 2.9638 -0.7543 4.2495

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