GENERAL INFO

Title: Left_Dinaphtho_pentalene_NOβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471918
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H12N2O2
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: -1181.35184957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8271 -1.0966 0.0000 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4766 -136.2513 -166.4207 10.6865 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1181.35184957 Eh
Zero-point correction 0.293536 Eh
Thermal correction to Energy 0.313803 Eh
Thermal correction to Enthalpy 0.314747 Eh
Thermal correction to Gibbs Free Energy 0.243873 Eh
Sum of electronic and zero-point Energies -1181.058314 Eh
Sum of electronic and thermal Energies -1181.038047 Eh
Sum of electronic and thermal Enthalpies -1181.037103 Eh
Sum of electronic and thermal Free Energies -1181.107976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8271 -1.0966 0.0000 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4766 -136.2513 -166.4207 10.6865 0.0000 0.0000

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