GENERAL INFO

Title: 000040300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.274903361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 0.0565 -0.0394 0.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7703 -82.6227 -101.2218 0.2812 0.9064 2.2426

JOB |

Energies

Energy Value Units
SCF Done: -617.274878783 Eh
Zero-point correction 0.246307 Eh
Thermal correction to Energy 0.259006 Eh
Thermal correction to Enthalpy 0.259950 Eh
Thermal correction to Gibbs Free Energy 0.207059 Eh
Sum of electronic and zero-point Energies -617.028571 Eh
Sum of electronic and thermal Energies -617.015873 Eh
Sum of electronic and thermal Enthalpies -617.014929 Eh
Sum of electronic and thermal Free Energies -617.067820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7074 -0.0429 0.0333 0.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9553 -82.4000 -101.4299 -0.2715 -1.2230 0.7402

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