GENERAL INFO

Title: 000187335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -655.236151527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4109 0.3851 0.0523 0.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4608 -88.4661 -104.3896 -0.4229 -0.0729 3.0620

JOB |

Energies

Energy Value Units
SCF Done: -655.236275835 Eh
Zero-point correction 0.250583 Eh
Thermal correction to Energy 0.264404 Eh
Thermal correction to Enthalpy 0.265349 Eh
Thermal correction to Gibbs Free Energy 0.209184 Eh
Sum of electronic and zero-point Energies -654.985693 Eh
Sum of electronic and thermal Energies -654.971871 Eh
Sum of electronic and thermal Enthalpies -654.970927 Eh
Sum of electronic and thermal Free Energies -655.027092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4236 -0.3741 -0.0277 0.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5438 -88.0388 -104.8360 0.2605 1.1613 0.9940

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