GENERAL INFO

Title: Right_Dinaphtho_pentalene_NH2β
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471940
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H16N2
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: -1033.48110964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7065 -0.0302 -0.0235 0.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3149 -128.6383 -164.3558 -2.2031 -18.6213 0.4256

JOB |

Energies

Energy Value Units
SCF Done: -1033.48110964 Eh
Zero-point correction 0.333685 Eh
Thermal correction to Energy 0.353058 Eh
Thermal correction to Enthalpy 0.354002 Eh
Thermal correction to Gibbs Free Energy 0.286615 Eh
Sum of electronic and zero-point Energies -1033.147425 Eh
Sum of electronic and thermal Energies -1033.128052 Eh
Sum of electronic and thermal Enthalpies -1033.127108 Eh
Sum of electronic and thermal Free Energies -1033.194495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7065 -0.0302 -0.0235 0.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3149 -128.6383 -164.3558 -2.2031 -18.6213 0.4256

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