GENERAL INFO

Title: 000142957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -731.332274783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0052 0.0517 0.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5152 -117.0325 -95.8685 -0.0007 -0.0002 -6.7189

JOB |

Energies

Energy Value Units
SCF Done: -731.332267573 Eh
Zero-point correction 0.261795 Eh
Thermal correction to Energy 0.276813 Eh
Thermal correction to Enthalpy 0.277757 Eh
Thermal correction to Gibbs Free Energy 0.215920 Eh
Sum of electronic and zero-point Energies -731.070472 Eh
Sum of electronic and thermal Energies -731.055455 Eh
Sum of electronic and thermal Enthalpies -731.054511 Eh
Sum of electronic and thermal Free Energies -731.116347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0484 0.0190 0.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5175 -93.9097 -118.9844 0.0000 0.0002 -0.1147

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