GENERAL INFO

Title: /9,10-Dihydroanthracene 9,10-Dihydroanthracene_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432591
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C14H12
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -540.477130019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3815 0.2149 0.5209 0.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9743 -78.8976 -79.0446 1.0132 5.6879 -4.4264

JOB |

Energies

Energy Value Units
SCF Done: -540.477130019 Eh
Zero-point correction 0.213671 Eh
Thermal correction to Energy 0.223884 Eh
Thermal correction to Enthalpy 0.224829 Eh
Thermal correction to Gibbs Free Energy 0.177768 Eh
Sum of electronic and zero-point Energies -540.263459 Eh
Sum of electronic and thermal Energies -540.253246 Eh
Sum of electronic and thermal Enthalpies -540.252301 Eh
Sum of electronic and thermal Free Energies -540.299362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3815 0.2149 0.5209 0.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9743 -78.8976 -79.0446 1.0132 5.6879 -4.4264

Report data Creative Commons License
This HTML file Creative Commons License