GENERAL INFO

Title: 000280486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O5
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: -1146.38773865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 -0.7078 1.8614 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9585 -124.8862 -145.3239 4.2254 -6.9764 -2.2846

JOB |

Energies

Energy Value Units
SCF Done: -1146.38759445 Eh
Zero-point correction 0.308697 Eh
Thermal correction to Energy 0.331728 Eh
Thermal correction to Enthalpy 0.332672 Eh
Thermal correction to Gibbs Free Energy 0.253565 Eh
Sum of electronic and zero-point Energies -1146.078898 Eh
Sum of electronic and thermal Energies -1146.055866 Eh
Sum of electronic and thermal Enthalpies -1146.054922 Eh
Sum of electronic and thermal Free Energies -1146.134030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5158 -0.9102 1.7840 2.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0971 -123.7740 -146.0221 5.3981 -4.8402 1.2607

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