GENERAL INFO

Title: 000106900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86292
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: -1040.14590452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1056 1.2685 5.7561 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0169 -145.4787 -149.0742 -3.5817 -9.7845 -1.1339

JOB |

Energies

Energy Value Units
SCF Done: -1040.14584235 Eh
Zero-point correction 0.417965 Eh
Thermal correction to Energy 0.441069 Eh
Thermal correction to Enthalpy 0.442013 Eh
Thermal correction to Gibbs Free Energy 0.362533 Eh
Sum of electronic and zero-point Energies -1039.727877 Eh
Sum of electronic and thermal Energies -1039.704774 Eh
Sum of electronic and thermal Enthalpies -1039.703829 Eh
Sum of electronic and thermal Free Energies -1039.783310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2188 3.0017 -5.0463 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3017 -145.3103 -147.5458 9.0617 -7.6312 1.5518

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