GENERAL INFO

Title: 000159358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 2
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: -1044.60819819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 0.8047 0.9678 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5736 -148.4481 -146.6970 10.7449 7.2719 -1.4634

JOB |

Energies

Energy Value Units
SCF Done: -1044.60808584 Eh
Zero-point correction 0.492974 Eh
Thermal correction to Energy 0.517608 Eh
Thermal correction to Enthalpy 0.518552 Eh
Thermal correction to Gibbs Free Energy 0.440937 Eh
Sum of electronic and zero-point Energies -1044.115112 Eh
Sum of electronic and thermal Energies -1044.090478 Eh
Sum of electronic and thermal Enthalpies -1044.089533 Eh
Sum of electronic and thermal Free Energies -1044.167149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 -0.8819 -0.9242 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2382 -148.8270 -146.7533 -11.3086 -6.7371 -1.5517

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