GENERAL INFO

Title: /2x2 2x2-1L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216290
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C16H10
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: -615.569511343 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
-72.5835 -73.3679 -97.2120 0.0001 -0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -615.569511343 Eh
Zero-point correction 0.210182 Eh
Thermal correction to Energy 0.220098 Eh
Thermal correction to Enthalpy 0.221042 Eh
Thermal correction to Gibbs Free Energy 0.174937 Eh
Sum of electronic and zero-point Energies -615.359330 Eh
Sum of electronic and thermal Energies -615.349414 Eh
Sum of electronic and thermal Enthalpies -615.348469 Eh
Sum of electronic and thermal Free Energies -615.394575 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
-72.5835 -73.3679 -97.2120 0.0001 -0.0008 0.0002

Report data Creative Commons License
This HTML file Creative Commons License