GENERAL INFO

Title: 000146538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
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: -654.143285765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2056 0.2048 0.0565 0.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4842 -83.8641 -105.9252 -0.6640 -0.2244 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -654.143289634 Eh
Zero-point correction 0.230332 Eh
Thermal correction to Energy 0.242746 Eh
Thermal correction to Enthalpy 0.243690 Eh
Thermal correction to Gibbs Free Energy 0.191241 Eh
Sum of electronic and zero-point Energies -653.912958 Eh
Sum of electronic and thermal Energies -653.900544 Eh
Sum of electronic and thermal Enthalpies -653.899600 Eh
Sum of electronic and thermal Free Energies -653.952048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 0.2012 0.0567 0.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4922 -83.8913 -105.9247 -0.6042 -0.2462 0.0345

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