GENERAL INFO

Title: 000018759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 1
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: -883.907068369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1758 -0.6782 1.2962 2.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2998 -107.7700 -135.8664 5.6072 -1.9601 -5.6161

JOB |

Energies

Energy Value Units
SCF Done: -883.907073698 Eh
Zero-point correction 0.302108 Eh
Thermal correction to Energy 0.319252 Eh
Thermal correction to Enthalpy 0.320196 Eh
Thermal correction to Gibbs Free Energy 0.257269 Eh
Sum of electronic and zero-point Energies -883.604966 Eh
Sum of electronic and thermal Energies -883.587822 Eh
Sum of electronic and thermal Enthalpies -883.586878 Eh
Sum of electronic and thermal Free Energies -883.649805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1887 0.6833 -1.2715 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5807 -107.7455 -136.0908 -5.4389 1.6122 -4.9449

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