GENERAL INFO

Title: /functional_selection geo_opt_b3lyp_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311914
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H20
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: -1155.48859538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2376 0.5202 -0.0300 0.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5694 -156.6113 -175.4118 1.6074 3.1576 3.3937

JOB |

Energies

Energy Value Units
SCF Done: -1155.48859538 Eh
Zero-point correction 0.398754 Eh
Thermal correction to Energy 0.421328 Eh
Thermal correction to Enthalpy 0.422272 Eh
Thermal correction to Gibbs Free Energy 0.345414 Eh
Sum of electronic and zero-point Energies -1155.089841 Eh
Sum of electronic and thermal Energies -1155.067267 Eh
Sum of electronic and thermal Enthalpies -1155.066323 Eh
Sum of electronic and thermal Free Energies -1155.143182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2376 0.5202 -0.0300 0.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5694 -156.6113 -175.4118 1.6074 3.1576 3.3937

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