GENERAL INFO

Title: Left_Dinaphtho_pentalene_2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471948
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H14
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: -922.772613484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 -0.1089 0.2897 0.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5874 -118.7916 -146.6419 -1.5827 -4.4256 0.8118

JOB |

Energies

Energy Value Units
SCF Done: -922.772613484 Eh
Zero-point correction 0.300768 Eh
Thermal correction to Energy 0.316752 Eh
Thermal correction to Enthalpy 0.317696 Eh
Thermal correction to Gibbs Free Energy 0.257727 Eh
Sum of electronic and zero-point Energies -922.471846 Eh
Sum of electronic and thermal Energies -922.455861 Eh
Sum of electronic and thermal Enthalpies -922.454917 Eh
Sum of electronic and thermal Free Energies -922.514887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 -0.1089 0.2897 0.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5874 -118.7916 -146.6419 -1.5827 -4.4256 0.8118

Report data Creative Commons License
This HTML file Creative Commons License