GENERAL INFO

Title: 000228258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142493
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: -1148.54662307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 2.9276 -2.5418 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0639 -125.3749 -153.8140 11.7762 1.6017 5.9907

JOB |

Energies

Energy Value Units
SCF Done: -1148.54660989 Eh
Zero-point correction 0.339885 Eh
Thermal correction to Energy 0.362333 Eh
Thermal correction to Enthalpy 0.363278 Eh
Thermal correction to Gibbs Free Energy 0.287000 Eh
Sum of electronic and zero-point Energies -1148.206724 Eh
Sum of electronic and thermal Energies -1148.184276 Eh
Sum of electronic and thermal Enthalpies -1148.183332 Eh
Sum of electronic and thermal Free Energies -1148.259610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 -2.9881 2.4934 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6195 -126.5691 -153.6441 -12.0789 -1.8471 6.6611

Report data Creative Commons License
This HTML file Creative Commons License