GENERAL INFO

Title: 000026871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -845.839556049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 0.8386 0.2922 1.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9152 -108.9828 -129.7646 4.5885 0.6146 0.5552

JOB |

Energies

Energy Value Units
SCF Done: -845.839544989 Eh
Zero-point correction 0.296057 Eh
Thermal correction to Energy 0.312745 Eh
Thermal correction to Enthalpy 0.313689 Eh
Thermal correction to Gibbs Free Energy 0.252810 Eh
Sum of electronic and zero-point Energies -845.543488 Eh
Sum of electronic and thermal Energies -845.526800 Eh
Sum of electronic and thermal Enthalpies -845.525856 Eh
Sum of electronic and thermal Free Energies -845.586735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 -0.8484 -0.2839 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9977 -108.9695 -129.7622 -4.5951 -0.9248 0.0177

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