GENERAL INFO

Title: Right_Dinaphtho_pentalene_NO2β
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471922
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H12N2O4
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: -1331.76262235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 -0.6476 0.0000 1.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3242 -148.0325 -176.5769 -8.3061 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1331.76262235 Eh
Zero-point correction 0.305588 Eh
Thermal correction to Energy 0.327141 Eh
Thermal correction to Enthalpy 0.328086 Eh
Thermal correction to Gibbs Free Energy 0.253136 Eh
Sum of electronic and zero-point Energies -1331.457034 Eh
Sum of electronic and thermal Energies -1331.435481 Eh
Sum of electronic and thermal Enthalpies -1331.434537 Eh
Sum of electronic and thermal Free Energies -1331.509486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 -0.6476 0.0000 1.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3242 -148.0325 -176.5769 -8.3062 0.0000 0.0000

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