GENERAL INFO

Title: 000161779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.37242798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2529 3.8853 -0.2712 3.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7911 -150.9979 -150.0399 3.7580 4.4110 2.7883

JOB |

Energies

Energy Value Units
SCF Done: -1190.37236328 Eh
Zero-point correction 0.426708 Eh
Thermal correction to Energy 0.452713 Eh
Thermal correction to Enthalpy 0.453657 Eh
Thermal correction to Gibbs Free Energy 0.371992 Eh
Sum of electronic and zero-point Energies -1189.945655 Eh
Sum of electronic and thermal Energies -1189.919651 Eh
Sum of electronic and thermal Enthalpies -1189.918707 Eh
Sum of electronic and thermal Free Energies -1190.000372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -3.8840 0.3266 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8734 -149.1972 -150.2091 -5.7609 -3.8327 3.2731

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