GENERAL INFO

Title: 000135867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70089
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: -1115.19062214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3979 -1.2512 1.6813 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7824 -125.9960 -145.8361 -0.6432 0.3551 -0.9905

JOB |

Energies

Energy Value Units
SCF Done: -1115.19051554 Eh
Zero-point correction 0.414855 Eh
Thermal correction to Energy 0.443672 Eh
Thermal correction to Enthalpy 0.444616 Eh
Thermal correction to Gibbs Free Energy 0.349073 Eh
Sum of electronic and zero-point Energies -1114.775661 Eh
Sum of electronic and thermal Energies -1114.746844 Eh
Sum of electronic and thermal Enthalpies -1114.745900 Eh
Sum of electronic and thermal Free Energies -1114.841443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 0.9210 -1.6916 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1822 -126.5620 -145.7691 0.3297 -0.9385 -2.9334

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