GENERAL INFO

Title: 000185186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 4
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: -1073.61264764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1759 1.5425 2.2280 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3574 -130.0121 -139.3430 -3.0991 -18.9659 1.0637

JOB |

Energies

Energy Value Units
SCF Done: -1073.61264162 Eh
Zero-point correction 0.350574 Eh
Thermal correction to Energy 0.372267 Eh
Thermal correction to Enthalpy 0.373211 Eh
Thermal correction to Gibbs Free Energy 0.298386 Eh
Sum of electronic and zero-point Energies -1073.262067 Eh
Sum of electronic and thermal Energies -1073.240374 Eh
Sum of electronic and thermal Enthalpies -1073.239430 Eh
Sum of electronic and thermal Free Energies -1073.314256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1991 -1.2603 -2.3675 4.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8177 -130.3151 -138.9058 1.0841 19.2781 2.2540

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