GENERAL INFO

Title: /functional_selection geo_opt_m062x_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311904
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H20
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1155.01200112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2713 0.5090 0.0246 0.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1651 -153.6981 -176.9099 -1.0942 3.4631 -3.5976

JOB |

Energies

Energy Value Units
SCF Done: -1155.01200112 Eh
Zero-point correction 0.403089 Eh
Thermal correction to Energy 0.425485 Eh
Thermal correction to Enthalpy 0.426429 Eh
Thermal correction to Gibbs Free Energy 0.350104 Eh
Sum of electronic and zero-point Energies -1154.608912 Eh
Sum of electronic and thermal Energies -1154.586516 Eh
Sum of electronic and thermal Enthalpies -1154.585572 Eh
Sum of electronic and thermal Free Energies -1154.661897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2713 0.5090 0.0246 0.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1651 -153.6981 -176.9099 -1.0942 3.4631 -3.5976

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