GENERAL INFO

Title: 000221478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O4
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: -1153.35197164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 1.4463 0.2783 1.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0045 -140.5480 -156.0201 -1.5750 14.8495 0.9938

JOB |

Energies

Energy Value Units
SCF Done: -1153.35193353 Eh
Zero-point correction 0.425030 Eh
Thermal correction to Energy 0.452292 Eh
Thermal correction to Enthalpy 0.453237 Eh
Thermal correction to Gibbs Free Energy 0.362648 Eh
Sum of electronic and zero-point Energies -1152.926904 Eh
Sum of electronic and thermal Energies -1152.899641 Eh
Sum of electronic and thermal Enthalpies -1152.898697 Eh
Sum of electronic and thermal Free Energies -1152.989286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1358 -1.4290 -0.3563 1.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1155 -140.7955 -153.8540 2.2392 -14.9698 1.3141

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