GENERAL INFO

Title: 000042028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.481729995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6819 0.3684 0.0005 1.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4126 -101.1915 -129.4894 -6.2140 -0.0015 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -843.481716222 Eh
Zero-point correction 0.253970 Eh
Thermal correction to Energy 0.268095 Eh
Thermal correction to Enthalpy 0.269039 Eh
Thermal correction to Gibbs Free Energy 0.213736 Eh
Sum of electronic and zero-point Energies -843.227746 Eh
Sum of electronic and thermal Energies -843.213622 Eh
Sum of electronic and thermal Enthalpies -843.212678 Eh
Sum of electronic and thermal Free Energies -843.267980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 -0.3432 0.0005 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3863 -101.4010 -129.4891 -6.0039 0.0014 -0.0020

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