GENERAL INFO

Title: 000158504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 5
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: -1229.59283440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0041 1.9185 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2757 -148.2851 -160.3210 -9.2430 0.0194 -0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1229.59282439 Eh
Zero-point correction 0.452178 Eh
Thermal correction to Energy 0.480599 Eh
Thermal correction to Enthalpy 0.481543 Eh
Thermal correction to Gibbs Free Energy 0.391651 Eh
Sum of electronic and zero-point Energies -1229.140647 Eh
Sum of electronic and thermal Energies -1229.112226 Eh
Sum of electronic and thermal Enthalpies -1229.111281 Eh
Sum of electronic and thermal Free Energies -1229.201173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0042 1.9185 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7665 -148.7946 -160.4519 -9.0903 0.0194 -0.0187

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