GENERAL INFO

Title: 000015797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 3
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: -1040.12590543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0718 1.5581 2.8833 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5307 -144.2671 -142.2250 -6.5267 -18.6149 -1.5048

JOB |

Energies

Energy Value Units
SCF Done: -1040.12583832 Eh
Zero-point correction 0.417049 Eh
Thermal correction to Energy 0.441181 Eh
Thermal correction to Enthalpy 0.442126 Eh
Thermal correction to Gibbs Free Energy 0.359668 Eh
Sum of electronic and zero-point Energies -1039.708789 Eh
Sum of electronic and thermal Energies -1039.684657 Eh
Sum of electronic and thermal Enthalpies -1039.683713 Eh
Sum of electronic and thermal Free Energies -1039.766170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0536 -3.2543 -0.5500 5.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9384 -143.7435 -143.3085 -20.8359 -0.9156 -2.4804

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