GENERAL INFO

Title: 000250364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157342
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: -1153.33456879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 1.5734 -1.2222 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7669 -124.8503 -159.5156 -1.3284 -8.1489 3.7689

JOB |

Energies

Energy Value Units
SCF Done: -1153.33456556 Eh
Zero-point correction 0.430707 Eh
Thermal correction to Energy 0.455574 Eh
Thermal correction to Enthalpy 0.456518 Eh
Thermal correction to Gibbs Free Energy 0.376444 Eh
Sum of electronic and zero-point Energies -1152.903858 Eh
Sum of electronic and thermal Energies -1152.878992 Eh
Sum of electronic and thermal Enthalpies -1152.878047 Eh
Sum of electronic and thermal Free Energies -1152.958122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 -1.5378 -1.2745 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8462 -124.8654 -159.7195 -2.0047 8.1619 -2.6876

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