GENERAL INFO

Title: Right_Dinaphtho_pentalene_1OHβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471931
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H14O2
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: -1073.21609009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9943 -3.0467 0.0000 3.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7260 -126.0746 -160.7787 2.3187 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1073.21609009 Eh
Zero-point correction 0.307955 Eh
Thermal correction to Energy 0.327011 Eh
Thermal correction to Enthalpy 0.327956 Eh
Thermal correction to Gibbs Free Energy 0.260894 Eh
Sum of electronic and zero-point Energies -1072.908135 Eh
Sum of electronic and thermal Energies -1072.889079 Eh
Sum of electronic and thermal Enthalpies -1072.888135 Eh
Sum of electronic and thermal Free Energies -1072.955196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9943 -3.0467 0.0000 3.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7259 -126.0746 -160.7787 2.3187 0.0000 0.0000

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