GENERAL INFO

Title: /2x2 2x2-2L_AA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216289
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C32H20
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1231.16773197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2286 -148.2737 -186.8506 2.1875 17.9993 -4.6707

JOB |

Energies

Energy Value Units
SCF Done: -1231.16773197 Eh
Zero-point correction 0.422002 Eh
Thermal correction to Energy 0.443201 Eh
Thermal correction to Enthalpy 0.444145 Eh
Thermal correction to Gibbs Free Energy 0.374036 Eh
Sum of electronic and zero-point Energies -1230.745730 Eh
Sum of electronic and thermal Energies -1230.724531 Eh
Sum of electronic and thermal Enthalpies -1230.723587 Eh
Sum of electronic and thermal Free Energies -1230.793696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2286 -148.2737 -186.8506 2.1876 17.9992 -4.6707

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