GENERAL INFO

Title: 000180388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109537
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: -1044.66777126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 -0.0834 0.1255 0.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3608 -158.7588 -145.6211 0.9352 2.8581 -2.0143

JOB |

Energies

Energy Value Units
SCF Done: -1044.66770787 Eh
Zero-point correction 0.491462 Eh
Thermal correction to Energy 0.518632 Eh
Thermal correction to Enthalpy 0.519576 Eh
Thermal correction to Gibbs Free Energy 0.428654 Eh
Sum of electronic and zero-point Energies -1044.176246 Eh
Sum of electronic and thermal Energies -1044.149076 Eh
Sum of electronic and thermal Enthalpies -1044.148132 Eh
Sum of electronic and thermal Free Energies -1044.239053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 0.1424 -0.0432 0.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6028 -151.4986 -152.6899 1.3221 -3.1682 -6.9459

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