GENERAL INFO

Title: 000228261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142490
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: -1148.53781850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7335 1.5940 5.9340 6.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0075 -129.3696 -152.2173 9.6332 -7.2527 -8.0500

JOB |

Energies

Energy Value Units
SCF Done: -1148.53783574 Eh
Zero-point correction 0.339540 Eh
Thermal correction to Energy 0.361941 Eh
Thermal correction to Enthalpy 0.362885 Eh
Thermal correction to Gibbs Free Energy 0.287093 Eh
Sum of electronic and zero-point Energies -1148.198296 Eh
Sum of electronic and thermal Energies -1148.175895 Eh
Sum of electronic and thermal Enthalpies -1148.174951 Eh
Sum of electronic and thermal Free Energies -1148.250742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5837 1.7181 -5.9658 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9310 -127.7597 -152.3541 -8.6243 -6.8452 8.5236

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