GENERAL INFO

Title: /functional_selection geo_opt_camb3lyp_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311909
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H20
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: -1154.81035410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 0.4623 -0.0294 0.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2209 -156.4982 -175.3831 1.2992 3.2616 3.4780

JOB |

Energies

Energy Value Units
SCF Done: -1154.81035410 Eh
Zero-point correction 0.404139 Eh
Thermal correction to Energy 0.426405 Eh
Thermal correction to Enthalpy 0.427350 Eh
Thermal correction to Gibbs Free Energy 0.350977 Eh
Sum of electronic and zero-point Energies -1154.406215 Eh
Sum of electronic and thermal Energies -1154.383949 Eh
Sum of electronic and thermal Enthalpies -1154.383005 Eh
Sum of electronic and thermal Free Energies -1154.459378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 0.4623 -0.0294 0.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2209 -156.4982 -175.3831 1.2992 3.2616 3.4780

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