GENERAL INFO

Title: 000071714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46257
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: -1040.04349805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5450 -0.7720 0.7055 1.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9428 -127.7421 -142.0067 4.7854 -0.0164 2.8563

JOB |

Energies

Energy Value Units
SCF Done: -1040.04346887 Eh
Zero-point correction 0.418338 Eh
Thermal correction to Energy 0.441522 Eh
Thermal correction to Enthalpy 0.442467 Eh
Thermal correction to Gibbs Free Energy 0.367593 Eh
Sum of electronic and zero-point Energies -1039.625131 Eh
Sum of electronic and thermal Energies -1039.601946 Eh
Sum of electronic and thermal Enthalpies -1039.601002 Eh
Sum of electronic and thermal Free Energies -1039.675876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5694 0.7458 0.7142 1.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4385 -128.1783 -142.0056 6.1517 -0.2024 -2.7248

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