GENERAL INFO

Title: /functional_selection geo_opt_camb3lyp_3j
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311905
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C38H24
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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: -1461.91773679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 -0.2415 0.0385 1.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0159 -195.7905 -224.2083 2.8490 -0.7940 4.3189

JOB |

Energies

Energy Value Units
SCF Done: -1461.91773679 Eh
Zero-point correction 0.495842 Eh
Thermal correction to Energy 0.524941 Eh
Thermal correction to Enthalpy 0.525885 Eh
Thermal correction to Gibbs Free Energy 0.431293 Eh
Sum of electronic and zero-point Energies -1461.421895 Eh
Sum of electronic and thermal Energies -1461.392796 Eh
Sum of electronic and thermal Enthalpies -1461.391852 Eh
Sum of electronic and thermal Free Energies -1461.486444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 -0.2415 0.0385 1.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0159 -195.7905 -224.2083 2.8490 -0.7940 4.3189

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