GENERAL INFO

Title: 000228386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O4
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: -1149.73939524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6894 1.5290 0.6721 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6591 -146.5846 -138.6773 5.8649 13.2210 -1.4846

JOB |

Energies

Energy Value Units
SCF Done: -1149.73934405 Eh
Zero-point correction 0.361963 Eh
Thermal correction to Energy 0.385504 Eh
Thermal correction to Enthalpy 0.386448 Eh
Thermal correction to Gibbs Free Energy 0.306738 Eh
Sum of electronic and zero-point Energies -1149.377381 Eh
Sum of electronic and thermal Energies -1149.353840 Eh
Sum of electronic and thermal Enthalpies -1149.352896 Eh
Sum of electronic and thermal Free Energies -1149.432606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 1.2833 -0.1310 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6727 -140.2695 -141.9439 -14.2651 6.8559 -1.8062

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