GENERAL INFO

Title: 000182341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1187.87231871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 -4.2137 -2.2965 4.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0471 -149.7528 -156.7801 2.7645 7.6512 -7.9462

JOB |

Energies

Energy Value Units
SCF Done: -1187.87242804 Eh
Zero-point correction 0.378458 Eh
Thermal correction to Energy 0.403462 Eh
Thermal correction to Enthalpy 0.404406 Eh
Thermal correction to Gibbs Free Energy 0.324263 Eh
Sum of electronic and zero-point Energies -1187.493970 Eh
Sum of electronic and thermal Energies -1187.468966 Eh
Sum of electronic and thermal Enthalpies -1187.468022 Eh
Sum of electronic and thermal Free Energies -1187.548165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 4.1970 2.3350 4.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8597 -149.3769 -157.4346 -3.1515 -7.4706 -7.4952

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