GENERAL INFO

Title: Left_Dinaphtho_pentalene_1CCHβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C28H14
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: -1075.05546443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 -0.0287 0.0000 0.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8506 -138.4034 -172.6771 0.5231 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1075.05546443 Eh
Zero-point correction 0.318128 Eh
Thermal correction to Energy 0.338765 Eh
Thermal correction to Enthalpy 0.339709 Eh
Thermal correction to Gibbs Free Energy 0.268650 Eh
Sum of electronic and zero-point Energies -1074.737336 Eh
Sum of electronic and thermal Energies -1074.716699 Eh
Sum of electronic and thermal Enthalpies -1074.715755 Eh
Sum of electronic and thermal Free Energies -1074.786814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 -0.0287 0.0000 0.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8505 -138.4034 -172.6771 0.5231 0.0000 0.0000

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