GENERAL INFO

Title: Left_Dinaphtho_pentalene_1CNα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471951
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: -1107.26007449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1559 8.1368 0.0000 8.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2712 -171.3456 -168.5839 -3.3344 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1107.26007449 Eh
Zero-point correction 0.297962 Eh
Thermal correction to Energy 0.317995 Eh
Thermal correction to Enthalpy 0.318939 Eh
Thermal correction to Gibbs Free Energy 0.249059 Eh
Sum of electronic and zero-point Energies -1106.962112 Eh
Sum of electronic and thermal Energies -1106.942080 Eh
Sum of electronic and thermal Enthalpies -1106.941136 Eh
Sum of electronic and thermal Free Energies -1107.011016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1559 8.1368 0.0000 8.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2712 -171.3456 -168.5839 -3.3344 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License