GENERAL INFO

Title: 000057112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36126
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: -1115.28854583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4256 0.8468 0.2775 3.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7838 -162.9106 -144.7322 14.7827 6.3907 -4.0394

JOB |

Energies

Energy Value Units
SCF Done: -1115.28849660 Eh
Zero-point correction 0.421279 Eh
Thermal correction to Energy 0.446919 Eh
Thermal correction to Enthalpy 0.447863 Eh
Thermal correction to Gibbs Free Energy 0.361775 Eh
Sum of electronic and zero-point Energies -1114.867217 Eh
Sum of electronic and thermal Energies -1114.841578 Eh
Sum of electronic and thermal Enthalpies -1114.840634 Eh
Sum of electronic and thermal Free Energies -1114.926722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4340 0.8369 0.1875 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0065 -163.9288 -144.0346 15.2144 4.5555 -1.8942

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