GENERAL INFO

Title: 000154656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1148.54492741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3961 -1.8439 -0.3956 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6625 -122.7149 -166.1038 -7.4079 0.9460 -2.6886

JOB |

Energies

Energy Value Units
SCF Done: -1148.54491561 Eh
Zero-point correction 0.340956 Eh
Thermal correction to Energy 0.362822 Eh
Thermal correction to Enthalpy 0.363767 Eh
Thermal correction to Gibbs Free Energy 0.290552 Eh
Sum of electronic and zero-point Energies -1148.203959 Eh
Sum of electronic and thermal Energies -1148.182093 Eh
Sum of electronic and thermal Enthalpies -1148.181149 Eh
Sum of electronic and thermal Free Energies -1148.254364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 -1.8376 0.3779 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2834 -123.1760 -166.0464 7.5411 0.9888 3.1423

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