GENERAL INFO

Title: 000242046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O4
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: -1148.53937578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3938 0.3403 -5.4694 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5851 -129.8565 -155.7818 -1.9186 -5.4181 -14.2330

JOB |

Energies

Energy Value Units
SCF Done: -1148.53934003 Eh
Zero-point correction 0.339703 Eh
Thermal correction to Energy 0.362084 Eh
Thermal correction to Enthalpy 0.363028 Eh
Thermal correction to Gibbs Free Energy 0.287660 Eh
Sum of electronic and zero-point Energies -1148.199637 Eh
Sum of electronic and thermal Energies -1148.177256 Eh
Sum of electronic and thermal Enthalpies -1148.176312 Eh
Sum of electronic and thermal Free Energies -1148.251680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5567 -0.5247 -5.3805 5.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1259 -128.3423 -157.0990 -2.1094 5.7277 12.7937

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