GENERAL INFO

Title: 000177808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.27991323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7834 3.0229 2.9660 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6632 -146.2365 -148.7797 -9.3816 11.7492 -1.2040

JOB |

Energies

Energy Value Units
SCF Done: -1115.27988757 Eh
Zero-point correction 0.423523 Eh
Thermal correction to Energy 0.447847 Eh
Thermal correction to Enthalpy 0.448791 Eh
Thermal correction to Gibbs Free Energy 0.368391 Eh
Sum of electronic and zero-point Energies -1114.856365 Eh
Sum of electronic and thermal Energies -1114.832041 Eh
Sum of electronic and thermal Enthalpies -1114.831097 Eh
Sum of electronic and thermal Free Energies -1114.911496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7503 3.3353 2.6451 5.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4915 -146.7574 -148.6637 -8.3796 12.5663 -1.3163

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