GENERAL INFO

Title: 000187315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 O 2
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: -917.410024744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9463 -5.2140 0.0326 8.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2879 -112.7386 -129.9420 22.1549 -0.1818 -0.0961

JOB |

Energies

Energy Value Units
SCF Done: -917.410000394 Eh
Zero-point correction 0.234964 Eh
Thermal correction to Energy 0.249822 Eh
Thermal correction to Enthalpy 0.250766 Eh
Thermal correction to Gibbs Free Energy 0.192897 Eh
Sum of electronic and zero-point Energies -917.175036 Eh
Sum of electronic and thermal Energies -917.160179 Eh
Sum of electronic and thermal Enthalpies -917.159235 Eh
Sum of electronic and thermal Free Energies -917.217103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9990 5.1432 -0.0061 8.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2263 -112.1067 -129.9421 21.6700 -0.0299 0.0254

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