GENERAL INFO

Title: 000253387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158305
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: -1153.34692817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9280 2.5763 4.4727 5.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2954 -154.2307 -159.3270 3.1768 -4.2707 3.1474

JOB |

Energies

Energy Value Units
SCF Done: -1153.34695601 Eh
Zero-point correction 0.429482 Eh
Thermal correction to Energy 0.454205 Eh
Thermal correction to Enthalpy 0.455149 Eh
Thermal correction to Gibbs Free Energy 0.376391 Eh
Sum of electronic and zero-point Energies -1152.917474 Eh
Sum of electronic and thermal Energies -1152.892751 Eh
Sum of electronic and thermal Enthalpies -1152.891807 Eh
Sum of electronic and thermal Free Energies -1152.970565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0584 2.5360 4.4084 5.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2086 -154.4099 -159.0697 3.2715 -4.5575 3.0086

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