GENERAL INFO

Title: Left_Dinaphtho_pentalene_1Hα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471912
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -922.779114752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 -0.0066 0.0000 0.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6141 -117.7922 -150.2799 1.1700 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -922.779114752 Eh
Zero-point correction 0.300235 Eh
Thermal correction to Energy 0.316497 Eh
Thermal correction to Enthalpy 0.317441 Eh
Thermal correction to Gibbs Free Energy 0.256304 Eh
Sum of electronic and zero-point Energies -922.478879 Eh
Sum of electronic and thermal Energies -922.462618 Eh
Sum of electronic and thermal Enthalpies -922.461674 Eh
Sum of electronic and thermal Free Energies -922.522811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6173 -0.0066 0.0000 0.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6141 -117.7922 -150.2799 1.1700 0.0000 0.0000

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