GENERAL INFO

Title: 000197053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117212
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: -732.632726829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8236 0.0538 0.0001 0.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9740 -96.0203 -118.3417 0.4575 0.0019 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -732.632726742 Eh
Zero-point correction 0.285694 Eh
Thermal correction to Energy 0.299810 Eh
Thermal correction to Enthalpy 0.300754 Eh
Thermal correction to Gibbs Free Energy 0.245856 Eh
Sum of electronic and zero-point Energies -732.347033 Eh
Sum of electronic and thermal Energies -732.332916 Eh
Sum of electronic and thermal Enthalpies -732.331972 Eh
Sum of electronic and thermal Free Energies -732.386870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8236 0.0531 -0.0001 0.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0712 -96.0254 -118.3417 -0.5051 0.0017 -0.0008

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