GENERAL INFO

Title: Left_Dinaphtho_pentalene_1COHβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471915
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C26H14O2
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: -1149.41501920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2336 -3.8159 0.0000 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5052 -139.6904 -168.9837 8.0486 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1149.41501920 Eh
Zero-point correction 0.318844 Eh
Thermal correction to Energy 0.339330 Eh
Thermal correction to Enthalpy 0.340274 Eh
Thermal correction to Gibbs Free Energy 0.269052 Eh
Sum of electronic and zero-point Energies -1149.096175 Eh
Sum of electronic and thermal Energies -1149.075689 Eh
Sum of electronic and thermal Enthalpies -1149.074745 Eh
Sum of electronic and thermal Free Energies -1149.145967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2336 -3.8159 0.0000 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5052 -139.6904 -168.9837 8.0486 0.0000 0.0000

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