GENERAL INFO

Title: 000156531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16
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: -732.664360632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 0.0022 0.0000 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3422 -98.3418 -118.8906 0.2383 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -732.664404383 Eh
Zero-point correction 0.287087 Eh
Thermal correction to Energy 0.300999 Eh
Thermal correction to Enthalpy 0.301943 Eh
Thermal correction to Gibbs Free Energy 0.247495 Eh
Sum of electronic and zero-point Energies -732.377317 Eh
Sum of electronic and thermal Energies -732.363405 Eh
Sum of electronic and thermal Enthalpies -732.362461 Eh
Sum of electronic and thermal Free Energies -732.416909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 0.0620 0.0000 0.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4665 -98.3664 -118.8898 -0.0179 -0.0006 0.0001

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