GENERAL INFO

Title: 000258725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.82161090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4017 -10.9193 -0.2637 10.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1962 -152.2837 -143.7864 -0.9562 -10.2245 -0.2267

JOB |

Energies

Energy Value Units
SCF Done: -1074.82164946 Eh
Zero-point correction 0.370416 Eh
Thermal correction to Energy 0.394512 Eh
Thermal correction to Enthalpy 0.395456 Eh
Thermal correction to Gibbs Free Energy 0.311152 Eh
Sum of electronic and zero-point Energies -1074.451233 Eh
Sum of electronic and thermal Energies -1074.427138 Eh
Sum of electronic and thermal Enthalpies -1074.426194 Eh
Sum of electronic and thermal Free Energies -1074.510497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -10.9186 0.2300 10.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1180 -152.5627 -143.8705 -1.4116 -10.1280 0.2861

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