GENERAL INFO

Title: 000103902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 1
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: -1007.57878973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9684 2.4323 -0.1953 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0909 -142.0622 -153.3687 10.6649 0.2998 2.9542

JOB |

Energies

Energy Value Units
SCF Done: -1007.57879966 Eh
Zero-point correction 0.492808 Eh
Thermal correction to Energy 0.519714 Eh
Thermal correction to Enthalpy 0.520658 Eh
Thermal correction to Gibbs Free Energy 0.431034 Eh
Sum of electronic and zero-point Energies -1007.085991 Eh
Sum of electronic and thermal Energies -1007.059086 Eh
Sum of electronic and thermal Enthalpies -1007.058142 Eh
Sum of electronic and thermal Free Energies -1007.147765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9168 2.4495 -0.2254 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9319 -143.3744 -153.4699 11.4091 0.0147 2.5757

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