GENERAL INFO

Title: Right_Dinaphtho_pentalene_CNβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471925
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C26H12N2
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: -1107.26016165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 -0.6787 0.0000 1.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5717 -132.0601 -168.5378 -8.8470 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1107.26016165 Eh
Zero-point correction 0.297482 Eh
Thermal correction to Energy 0.317475 Eh
Thermal correction to Enthalpy 0.318419 Eh
Thermal correction to Gibbs Free Energy 0.248278 Eh
Sum of electronic and zero-point Energies -1106.962680 Eh
Sum of electronic and thermal Energies -1106.942687 Eh
Sum of electronic and thermal Enthalpies -1106.941743 Eh
Sum of electronic and thermal Free Energies -1107.011884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 -0.6787 0.0000 1.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5717 -132.0601 -168.5378 -8.8470 0.0000 0.0000

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